3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one

C20H20ClN7O — CID 146309252

IUPAC3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CNc1nc(N2CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C20H20ClN7O/c21-17-9-13-16(11-23-17)26-20(28-7-5-22-6-8-28)27-18(13)24-10-14-12-3-1-2-4-15(12)25-19(14)29/h1-4,9,11,14,22H,5-8,10H2,(H,25,29)(H,24,26,27)
InChIKeyHREVUDYAMJXHIT-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.24
Rot. Bonds4

About 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one

3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one (PubChem CID 146309252) has the molecular formula C20H20ClN7O and a molecular weight of 409.88 g/mol. Its IUPAC name is 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one
PubChem CID146309252
Molecular FormulaC20H20ClN7O
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC Name3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2C1CNc1nc(N2CCNCC2)nc2cnc(Cl)cc12
InChIInChI=1S/C20H20ClN7O/c21-17-9-13-16(11-23-17)26-20(28-7-5-22-6-8-28)27-18(13)24-10-14-12-3-1-2-4-15(12)25-19(14)29/h1-4,9,11,14,22H,5-8,10H2,(H,25,29)(H,24,26,27)
InChIKeyHREVUDYAMJXHIT-UHFFFAOYSA-N
XLogP2.24
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146309391
6-chloro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350557
6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350677
N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide
CID 146309323
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide
CID 153396621
N-(5-methyl-1H-pyrazol-3-yl)-2-piperazin-1-ylquinazolin-4-amine
CID 11990505
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
CID 146309259
6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
CID 146350496
2-[(6-chloro-2-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 153396614
(3S)-3-[2-[(5-chloropyrimidin-2-yl)amino]ethyl]-1,3-dihydroindol-2-one
CID 124888729
tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 156702013
2-(2-oxo-1,3-dihydroindol-3-yl)acetaldehyde
CID 22380583

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one (CID 146309252) is 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2C1CNc1nc(N2CCNCC2)nc2cnc(Cl)cc12.
What is the InChIKey of 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one?
The InChIKey is HREVUDYAMJXHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O/c21-17-9-13-16(11-23-17)26-20(28-7-5-22-6-8-28)27-18(13)24-10-14-12-3-1-2-4-15(12)25-19(14)29/h1-4,9,11,14,22H,5-8,10H2,(H,25,29)(H,24,26,27).
What are the key properties of 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one?
3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one has a molecular weight of 409.88 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 146309252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).