1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

C28H32FN9O2 — CID 68838111

IUPAC1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1F
InChIInChI=1S/C28H32FN9O2/c1-30-28(39)33-24-5-4-20(15-23(24)29)25-34-26(37-11-13-40-14-12-37)22-17-32-38(27(22)35-25)21-6-9-36(10-7-21)18-19-3-2-8-31-16-19/h2-5,8,15-17,21H,6-7,9-14,18H2,1H3,(H2,30,33,39)
InChIKeyAYNSNFYMKSNNCK-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.45
Rot. Bonds6

About 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 68838111) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
PubChem CID68838111
Molecular FormulaC28H32FN9O2
Molecular Weight545.62 g/mol
Exact Mass545.27
IUPAC Name1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1F
InChIInChI=1S/C28H32FN9O2/c1-30-28(39)33-24-5-4-20(15-23(24)29)25-34-26(37-11-13-40-14-12-37)22-17-32-38(27(22)35-25)21-6-9-36(10-7-21)18-19-3-2-8-31-16-19/h2-5,8,15-17,21H,6-7,9-14,18H2,1H3,(H2,30,33,39)
InChIKeyAYNSNFYMKSNNCK-UHFFFAOYSA-N
XLogP3.45
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea with MolForge

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Related Compounds

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1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 20
CID 44233388
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 68838111) is 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The InChIKey is AYNSNFYMKSNNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-30-28(39)33-24-5-4-20(15-23(24)29)25-34-26(37-11-13-40-14-12-37)22-17-32-38(27(22)35-25)21-6-9-36(10-7-21)18-19-3-2-8-31-16-19/h2-5,8,15-17,21H,6-7,9-14,18H2,1H3,(H2,30,33,39).
What are the key properties of 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 545.62 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 68838111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).