N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide

C25H22ClFN6O — CID 172532846

IUPACN-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
SMILESO=C(c1ccc(Nc2ncccn2)cc1F)N(c1nccc2cccc(Cl)c12)[C@@H]1CCCNC1
InChIInChI=1S/C25H22ClFN6O/c26-20-6-1-4-16-9-13-29-23(22(16)20)33(18-5-2-10-28-15-18)24(34)19-8-7-17(14-21(19)27)32-25-30-11-3-12-31-25/h1,3-4,6-9,11-14,18,28H,2,5,10,15H2,(H,30,31,32)/t18-/m1/s1
InChIKeyCYUBDZCLQWFYJJ-GOSISDBHSA-N
MW476.94 g/mol
LogP4.96
Rot. Bonds5

About N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide

N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide (PubChem CID 172532846) has the molecular formula C25H22ClFN6O and a molecular weight of 476.94 g/mol. Its IUPAC name is N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide.

Molecular Properties

Compound NameN-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
PubChem CID172532846
Molecular FormulaC25H22ClFN6O
Molecular Weight476.94 g/mol
Exact Mass476.15
IUPAC NameN-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
SMILESO=C(c1ccc(Nc2ncccn2)cc1F)N(c1nccc2cccc(Cl)c12)[C@@H]1CCCNC1
InChIInChI=1S/C25H22ClFN6O/c26-20-6-1-4-16-9-13-29-23(22(16)20)33(18-5-2-10-28-15-18)24(34)19-8-7-17(14-21(19)27)32-25-30-11-3-12-31-25/h1,3-4,6-9,11-14,18,28H,2,5,10,15H2,(H,30,31,32)/t18-/m1/s1
InChIKeyCYUBDZCLQWFYJJ-GOSISDBHSA-N
XLogP4.96
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide with MolForge

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Related Compounds

N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide
CID 172532980
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)-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)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532156
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-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532957
2-fluoro-N-[(3R)-piperidin-3-yl]-N-(2-pyridin-4-ylthieno[3,2-c]pyridin-4-yl)-4-(pyrimidin-2-ylamino)benzamide
CID 172532840
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
N-(3-chloro-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 172532418
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-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532663

Frequently Asked Questions

What is the IUPAC name of N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide?
The IUPAC name of N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide (CID 172532846) is N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide.
What is the SMILES notation for N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide?
The canonical SMILES for N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide is O=C(c1ccc(Nc2ncccn2)cc1F)N(c1nccc2cccc(Cl)c12)[C@@H]1CCCNC1.
What is the InChIKey of N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide?
The InChIKey is CYUBDZCLQWFYJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22ClFN6O/c26-20-6-1-4-16-9-13-29-23(22(16)20)33(18-5-2-10-28-15-18)24(34)19-8-7-17(14-21(19)27)32-25-30-11-3-12-31-25/h1,3-4,6-9,11-14,18,28H,2,5,10,15H2,(H,30,31,32)/t18-/m1/s1.
What are the key properties of N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide?
N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide has a molecular weight of 476.94 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloroisoquinolin-1-yl)-2-fluoro-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide is sourced from PubChem (CID 172532846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).