(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

C27H36FN9O2 — CID 170144818

IUPAC(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)NC1=CC=CC2(C)C(c3nc(Nc4cn(C)nc4OC)ncc3F)=CNC12)N1CCN(C)CC1
InChIInChI=1S/C27H36FN9O2/c1-6-21(37-12-10-35(3)11-13-37)24(38)31-19-8-7-9-27(2)17(14-29-23(19)27)22-18(28)15-30-26(33-22)32-20-16-36(4)34-25(20)39-5/h7-9,14-16,21,23,29H,6,10-13H2,1-5H3,(H,31,38)(H,30,32,33)/t21-,23?,27?/m1/s1
InChIKeySHZLWRMEKZZZMK-ACRQWNCLSA-N
MW537.64 g/mol
LogP2.02
Rot. Bonds8

About (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 170144818) has the molecular formula C27H36FN9O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
PubChem CID170144818
Molecular FormulaC27H36FN9O2
Molecular Weight537.64 g/mol
Exact Mass537.30
IUPAC Name(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)NC1=CC=CC2(C)C(c3nc(Nc4cn(C)nc4OC)ncc3F)=CNC12)N1CCN(C)CC1
InChIInChI=1S/C27H36FN9O2/c1-6-21(37-12-10-35(3)11-13-37)24(38)31-19-8-7-9-27(2)17(14-29-23(19)27)22-18(28)15-30-26(33-22)32-20-16-36(4)34-25(20)39-5/h7-9,14-16,21,23,29H,6,10-13H2,1-5H3,(H,31,38)(H,30,32,33)/t21-,23?,27?/m1/s1
InChIKeySHZLWRMEKZZZMK-ACRQWNCLSA-N
XLogP2.02
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 170144818) is (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CC[C@H](C(=O)NC1=CC=CC2(C)C(c3nc(Nc4cn(C)nc4OC)ncc3F)=CNC12)N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is SHZLWRMEKZZZMK-ACRQWNCLSA-N. The full InChI is InChI=1S/C27H36FN9O2/c1-6-21(37-12-10-35(3)11-13-37)24(38)31-19-8-7-9-27(2)17(14-29-23(19)27)22-18(28)15-30-26(33-22)32-20-16-36(4)34-25(20)39-5/h7-9,14-16,21,23,29H,6,10-13H2,1-5H3,(H,31,38)(H,30,32,33)/t21-,23?,27?/m1/s1.
What are the key properties of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 537.64 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 170144818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).