4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

C32H35F2N7O — CID 172533339

IUPAC4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(CN5CCC(F)(F)CC5)n4)cc3)[C@@H]3CCCNC3)c12
InChIInChI=1S/C32H35F2N7O/c1-22-4-2-5-23-11-16-36-29(28(22)23)41(27-6-3-15-35-20-27)30(42)24-7-9-25(10-8-24)38-31-37-17-12-26(39-31)21-40-18-13-32(33,34)14-19-40/h2,4-5,7-12,16-17,27,35H,3,6,13-15,18-21H2,1H3,(H,37,38,39)/t27-/m1/s1
InChIKeyCTNMNILFRJVTHT-HHHXNRCGSA-N
MW571.68 g/mol
LogP5.71
Rot. Bonds7

About 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide

4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533339) has the molecular formula C32H35F2N7O and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172533339
Molecular FormulaC32H35F2N7O
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Name4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(CN5CCC(F)(F)CC5)n4)cc3)[C@@H]3CCCNC3)c12
InChIInChI=1S/C32H35F2N7O/c1-22-4-2-5-23-11-16-36-29(28(22)23)41(27-6-3-15-35-20-27)30(42)24-7-9-25(10-8-24)38-31-37-17-12-26(39-31)21-40-18-13-32(33,34)14-19-40/h2,4-5,7-12,16-17,27,35H,3,6,13-15,18-21H2,1H3,(H,37,38,39)/t27-/m1/s1
InChIKeyCTNMNILFRJVTHT-HHHXNRCGSA-N
XLogP5.71
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide with MolForge

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Related Compounds

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-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532262
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)-N-[(3R)-piperidin-3-yl]-4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 172533693
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
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-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533421
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532957
N-(3-chloro-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 172532418
N-(8-methylisoquinolin-1-yl)-4-phenyl-N-[(3R)-piperidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 172532790
N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 172532846
N-(8-methylisoquinolin-1-yl)-3-[5-oxo-5-(pyridin-4-ylamino)pent-1-ynyl]-N-piperidin-3-ylbenzamide
CID 172531993

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 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) is 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(CN5CCC(F)(F)CC5)n4)cc3)[C@@H]3CCCNC3)c12.
What is the InChIKey of 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is CTNMNILFRJVTHT-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H35F2N7O/c1-22-4-2-5-23-11-16-36-29(28(22)23)41(27-6-3-15-35-20-27)30(42)24-7-9-25(10-8-24)38-31-37-17-12-26(39-31)21-40-18-13-32(33,34)14-19-40/h2,4-5,7-12,16-17,27,35H,3,6,13-15,18-21H2,1H3,(H,37,38,39)/t27-/m1/s1.
What are the key properties of 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 571.68 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).