(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

C25H28ClN7O2 — CID 140658019

IUPAC(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
SMILES[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H28ClN7O2/c1-25(2,3)12-18(28-4)24(34)32-10-6-7-16(13-32)33-23-20(22(27)29-14-30-23)21(31-33)15-8-9-17(26)19(11-15)35-5/h8-9,11-12,14,16H,6-7,10,13H2,1-3,5H3,(H2,27,29,30)/b18-12-/t16-/m1/s1
InChIKeyWHJMLHUENNUWOD-UWCCDQBKSA-N
MW494.00 g/mol
LogP4.75
Rot. Bonds4

About (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (PubChem CID 140658019) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
PubChem CID140658019
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
SMILES[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H28ClN7O2/c1-25(2,3)12-18(28-4)24(34)32-10-6-7-16(13-32)33-23-20(22(27)29-14-30-23)21(31-33)15-8-9-17(26)19(11-15)35-5/h8-9,11-12,14,16H,6-7,10,13H2,1-3,5H3,(H2,27,29,30)/b18-12-/t16-/m1/s1
InChIKeyWHJMLHUENNUWOD-UWCCDQBKSA-N
XLogP4.75
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-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
(E)-1-[4-[5-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
CID 166636029
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-chloroprop-2-en-1-one
CID 145979909
(E)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)but-2-en-1-one
CID 24821811
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-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-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203595

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
The IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (CID 140658019) is (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
The canonical SMILES for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is [C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(OC)c3)c3c(N)ncnc32)C1.
What is the InChIKey of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
The InChIKey is WHJMLHUENNUWOD-UWCCDQBKSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-25(2,3)12-18(28-4)24(34)32-10-6-7-16(13-32)33-23-20(22(27)29-14-30-23)21(31-33)15-8-9-17(26)19(11-15)35-5/h8-9,11-12,14,16H,6-7,10,13H2,1-3,5H3,(H2,27,29,30)/b18-12-/t16-/m1/s1.
What are the key properties of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one has a molecular weight of 494.00 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 140658019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).