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

C32H29FN6O2 — CID 172533151

IUPAC2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(-c5ccc(O)cc5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C32H29FN6O2/c1-20-4-2-5-22-13-16-35-30(29(20)22)39(24-6-3-15-34-19-24)31(41)26-12-9-23(18-27(26)33)37-32-36-17-14-28(38-32)21-7-10-25(40)11-8-21/h2,4-5,7-14,16-18,24,34,40H,3,6,15,19H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyIUUVKHWQKJXICZ-XMMPIXPASA-N
MW548.62 g/mol
LogP5.99
Rot. Bonds6

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

2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533151) has the molecular formula C32H29FN6O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172533151
Molecular FormulaC32H29FN6O2
Molecular Weight548.62 g/mol
Exact Mass548.23
IUPAC Name2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(-c5ccc(O)cc5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C32H29FN6O2/c1-20-4-2-5-22-13-16-35-30(29(20)22)39(24-6-3-15-34-19-24)31(41)26-12-9-23(18-27(26)33)37-32-36-17-14-28(38-32)21-7-10-25(40)11-8-21/h2,4-5,7-14,16-18,24,34,40H,3,6,15,19H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyIUUVKHWQKJXICZ-XMMPIXPASA-N
XLogP5.99
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172533151) is 2-fluoro-4-[[4-(4-hydroxyphenyl)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-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(-c5ccc(O)cc5)n4)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is IUUVKHWQKJXICZ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H29FN6O2/c1-20-4-2-5-22-13-16-35-30(29(20)22)39(24-6-3-15-34-19-24)31(41)26-12-9-23(18-27(26)33)37-32-36-17-14-28(38-32)21-7-10-25(40)11-8-21/h2,4-5,7-14,16-18,24,34,40H,3,6,15,19H2,1H3,(H,36,37,38)/t24-/m1/s1.
What are the key properties of 2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 548.62 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).