1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C76H72ClF3N20O6 — CID 157496384

IUPAC1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(F)c4)nc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4F)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H24ClFN6O2.2C25H24FN7O2/c1-2-22(35)33-11-5-7-18(13-33)34-26-23(25(29)30-15-31-26)24(32-34)16-9-10-21(19(27)12-16)36-14-17-6-3-4-8-20(17)28;1-2-21(34)32-10-4-7-19(13-32)33-25-22(24(27)29-15-30-25)23(31-33)17-8-9-20(28-12-17)35-14-16-5-3-6-18(26)11-16;1-2-21(34)32-11-5-7-18(13-32)33-25-22(24(27)29-15-30-25)23(31-33)16-8-9-20(19(26)12-16)35-14-17-6-3-4-10-28-17/h2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,29,30,31);2-3,5-6,8-9,11-12,15,19H,1,4,7,10,13-14H2,(H2,27,29,30);2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,27,29,30)/t18-;19-;18-/m111/s1
InChIKeyBXWNWRLFWGLUDM-INKMAHLHSA-N
MW1453.99 g/mol
LogP11.87
Rot. Bonds18

About 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 157496384) has the molecular formula C76H72ClF3N20O6 and a molecular weight of 1453.99 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID157496384
Molecular FormulaC76H72ClF3N20O6
Molecular Weight1453.99 g/mol
Exact Mass1452.56
IUPAC Name1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(F)c4)nc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4F)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H24ClFN6O2.2C25H24FN7O2/c1-2-22(35)33-11-5-7-18(13-33)34-26-23(25(29)30-15-31-26)24(32-34)16-9-10-21(19(27)12-16)36-14-17-6-3-4-8-20(17)28;1-2-21(34)32-10-4-7-19(13-32)33-25-22(24(27)29-15-30-25)23(31-33)17-8-9-20(28-12-17)35-14-16-5-3-6-18(26)11-16;1-2-21(34)32-11-5-7-18(13-32)33-25-22(24(27)29-15-30-25)23(31-33)16-8-9-20(19(26)12-16)35-14-17-6-3-4-10-28-17/h2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,29,30,31);2-3,5-6,8-9,11-12,15,19H,1,4,7,10,13-14H2,(H2,27,29,30);2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,27,29,30)/t18-;19-;18-/m111/s1
InChIKeyBXWNWRLFWGLUDM-INKMAHLHSA-N
XLogP11.87
TPSA323.26 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.99
LogP ≤ 511.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203720
Chmfl-egfr-202
CID 127264586
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130201635
1-[(3R)-3-[4-amino-3-(3-chloro-4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203309
1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203320
(E)-1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 130203352
1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203369
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203370
1-[(3R)-3-[4-amino-3-[2,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203589
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203693
1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 130203515
1-[(3R)-3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121471907

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 157496384) is 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(F)c4)nc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccc4F)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(F)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BXWNWRLFWGLUDM-INKMAHLHSA-N. The full InChI is InChI=1S/C26H24ClFN6O2.2C25H24FN7O2/c1-2-22(35)33-11-5-7-18(13-33)34-26-23(25(29)30-15-31-26)24(32-34)16-9-10-21(19(27)12-16)36-14-17-6-3-4-8-20(17)28;1-2-21(34)32-10-4-7-19(13-32)33-25-22(24(27)29-15-30-25)23(31-33)17-8-9-20(28-12-17)35-14-16-5-3-6-18(26)11-16;1-2-21(34)32-11-5-7-18(13-32)33-25-22(24(27)29-15-30-25)23(31-33)16-8-9-20(19(26)12-16)35-14-17-6-3-4-10-28-17/h2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,29,30,31);2-3,5-6,8-9,11-12,15,19H,1,4,7,10,13-14H2,(H2,27,29,30);2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,27,29,30)/t18-;19-;18-/m111/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1453.99 g/mol, XLogP of 11.87, 18 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157496384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).