2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid

C27H25FN6O3 — CID 172533201

IUPAC2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(C(=O)O)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C27H25FN6O3/c1-16-4-2-5-17-9-12-30-24(23(16)17)34(19-6-3-11-29-15-19)25(35)20-8-7-18(14-21(20)28)32-27-31-13-10-22(33-27)26(36)37/h2,4-5,7-10,12-14,19,29H,3,6,11,15H2,1H3,(H,36,37)(H,31,32,33)/t19-/m1/s1
InChIKeyQYBAWDYMQSLRAR-LJQANCHMSA-N
MW500.53 g/mol
LogP4.31
Rot. Bonds6

About 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid

2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid (PubChem CID 172533201) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid
PubChem CID172533201
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(C(=O)O)n4)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C27H25FN6O3/c1-16-4-2-5-17-9-12-30-24(23(16)17)34(19-6-3-11-29-15-19)25(35)20-8-7-18(14-21(20)28)32-27-31-13-10-22(33-27)26(36)37/h2,4-5,7-10,12-14,19,29H,3,6,11,15H2,1H3,(H,36,37)(H,31,32,33)/t19-/m1/s1
InChIKeyQYBAWDYMQSLRAR-LJQANCHMSA-N
XLogP4.31
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid (CID 172533201) is 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid is Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4nccc(C(=O)O)n4)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid?
The InChIKey is QYBAWDYMQSLRAR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-16-4-2-5-17-9-12-30-24(23(16)17)34(19-6-3-11-29-15-19)25(35)20-8-7-18(14-21(20)28)32-27-31-13-10-22(33-27)26(36)37/h2,4-5,7-10,12-14,19,29H,3,6,11,15H2,1H3,(H,36,37)(H,31,32,33)/t19-/m1/s1.
What are the key properties of 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid?
2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 172533201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).