2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

C30H33FN6O2 — CID 172532262

IUPAC2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOCCCc1ccnc(Nc2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)n1
InChIInChI=1S/C30H33FN6O2/c1-20-6-3-7-21-12-15-33-28(27(20)21)37(24-9-4-14-32-19-24)29(38)25-11-10-23(18-26(25)31)36-30-34-16-13-22(35-30)8-5-17-39-2/h3,6-7,10-13,15-16,18,24,32H,4-5,8-9,14,17,19H2,1-2H3,(H,34,35,36)/t24-/m1/s1
InChIKeyWSEMURIMUYWGCE-XMMPIXPASA-N
MW528.63 g/mol
LogP5.19
Rot. Bonds9

About 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532262) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532262
Molecular FormulaC30H33FN6O2
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC Name2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCOCCCc1ccnc(Nc2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)n1
InChIInChI=1S/C30H33FN6O2/c1-20-6-3-7-21-12-15-33-28(27(20)21)37(24-9-4-14-32-19-24)29(38)25-11-10-23(18-26(25)31)36-30-34-16-13-22(35-30)8-5-17-39-2/h3,6-7,10-13,15-16,18,24,32H,4-5,8-9,14,17,19H2,1-2H3,(H,34,35,36)/t24-/m1/s1
InChIKeyWSEMURIMUYWGCE-XMMPIXPASA-N
XLogP5.19
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 172533693
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 172533332
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532156
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532957
2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532229
N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 172532846
2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533421
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
CID 172533281
2-fluoro-N-(8-methylisoquinolin-2-ium-1-yl)-4-[[4-(4-oxo-1-pyridinyl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532378
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532663
4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533339
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533089

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172532262) is 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is COCCCc1ccnc(Nc2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is WSEMURIMUYWGCE-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-20-6-3-7-21-12-15-33-28(27(20)21)37(24-9-4-14-32-19-24)29(38)25-11-10-23(18-26(25)31)36-30-34-16-13-22(35-30)8-5-17-39-2/h3,6-7,10-13,15-16,18,24,32H,4-5,8-9,14,17,19H2,1-2H3,(H,34,35,36)/t24-/m1/s1.
What are the key properties of 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 528.63 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).