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

C35H35FN8O2 — CID 172533281

IUPAC2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCOCC5c5cccnc5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C35H35FN8O2/c1-23-5-2-6-24-11-15-39-33(32(23)24)44(27-8-4-14-38-21-27)34(45)28-10-9-26(19-29(28)36)41-35-40-16-12-31(42-35)43-17-18-46-22-30(43)25-7-3-13-37-20-25/h2-3,5-7,9-13,15-16,19-20,27,30,38H,4,8,14,17-18,21-22H2,1H3,(H,40,41,42)/t27-,30?/m1/s1
InChIKeyLLULJARDCATBFM-NHQUYOMTSA-N
MW618.72 g/mol
LogP5.59
Rot. Bonds7

About 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

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 (PubChem CID 172533281) has the molecular formula C35H35FN8O2 and a molecular weight of 618.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID172533281
Molecular FormulaC35H35FN8O2
Molecular Weight618.72 g/mol
Exact Mass618.29
IUPAC Name2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCOCC5c5cccnc5)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C35H35FN8O2/c1-23-5-2-6-24-11-15-39-33(32(23)24)44(27-8-4-14-38-21-27)34(45)28-10-9-26(19-29(28)36)41-35-40-16-12-31(42-35)43-17-18-46-22-30(43)25-7-3-13-37-20-25/h2-3,5-7,9-13,15-16,19-20,27,30,38H,4,8,14,17-18,21-22H2,1H3,(H,40,41,42)/t27-,30?/m1/s1
InChIKeyLLULJARDCATBFM-NHQUYOMTSA-N
XLogP5.59
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(N5CCOCC5c5cccnc5)n4)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 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?
The InChIKey is LLULJARDCATBFM-NHQUYOMTSA-N. The full InChI is InChI=1S/C35H35FN8O2/c1-23-5-2-6-24-11-15-39-33(32(23)24)44(27-8-4-14-38-21-27)34(45)28-10-9-26(19-29(28)36)41-35-40-16-12-31(42-35)43-17-18-46-22-30(43)25-7-3-13-37-20-25/h2-3,5-7,9-13,15-16,19-20,27,30,38H,4,8,14,17-18,21-22H2,1H3,(H,40,41,42)/t27-,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 618.72 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172533281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).