(2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

C27H32N8O — CID 155520619

IUPAC(2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cnc(Nc2cccnc2C)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
InChIInChI=1S/C27H32N8O/c1-17-15-30-27(32-22-9-6-10-28-18(22)2)33-24(17)21-16-29-25-20(21)7-5-8-23(25)31-26(36)19(3)35-13-11-34(4)12-14-35/h5-10,15-16,19,29H,11-14H2,1-4H3,(H,31,36)(H,30,32,33)/t19-/m1/s1
InChIKeyHXYKZHKEUGZUBG-LJQANCHMSA-N
MW484.61 g/mol
LogP3.95
Rot. Bonds6

About (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

(2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 155520619) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID155520619
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name(2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cnc(Nc2cccnc2C)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
InChIInChI=1S/C27H32N8O/c1-17-15-30-27(32-22-9-6-10-28-18(22)2)33-24(17)21-16-29-25-20(21)7-5-8-23(25)31-26(36)19(3)35-13-11-34(4)12-14-35/h5-10,15-16,19,29H,11-14H2,1-4H3,(H,31,36)(H,30,32,33)/t19-/m1/s1
InChIKeyHXYKZHKEUGZUBG-LJQANCHMSA-N
XLogP3.95
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 155520619) is (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is Cc1cnc(Nc2cccnc2C)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12.
What is the InChIKey of (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is HXYKZHKEUGZUBG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32N8O/c1-17-15-30-27(32-22-9-6-10-28-18(22)2)33-24(17)21-16-29-25-20(21)7-5-8-23(25)31-26(36)19(3)35-13-11-34(4)12-14-35/h5-10,15-16,19,29H,11-14H2,1-4H3,(H,31,36)(H,30,32,33)/t19-/m1/s1.
What are the key properties of (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 484.61 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[5-methyl-2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 155520619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).