4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one

C24H30N8O2 — CID 139529520

IUPAC4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCN(C)CCC4=O)cn3)nc2c(N2CCCC2)n1
InChIInChI=1S/C24H30N8O2/c1-16(33)19-13-17-14-26-24(29-22(17)23(27-19)31-8-3-4-9-31)28-20-6-5-18(15-25-20)32-12-11-30(2)10-7-21(32)34/h5-6,13-16,33H,3-4,7-12H2,1-2H3,(H,25,26,28,29)
InChIKeyOBZJBCYLLPIFFP-UHFFFAOYSA-N
MW462.56 g/mol
LogP2.49
Rot. Bonds5

About 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one

4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one (PubChem CID 139529520) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one
PubChem CID139529520
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCN(C)CCC4=O)cn3)nc2c(N2CCCC2)n1
InChIInChI=1S/C24H30N8O2/c1-16(33)19-13-17-14-26-24(29-22(17)23(27-19)31-8-3-4-9-31)28-20-6-5-18(15-25-20)32-12-11-30(2)10-7-21(32)34/h5-6,13-16,33H,3-4,7-12H2,1-2H3,(H,25,26,28,29)
InChIKeyOBZJBCYLLPIFFP-UHFFFAOYSA-N
XLogP2.49
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one with MolForge

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Related Compounds

1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
CID 139529204
1-[6-[[6-[(2R)-2-hydroxypropyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
CID 139529326
1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 139529206
(1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529510
1-[[6-[[6-(1-hydroxyethyl)-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol
CID 139529523
(1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529346
1-[2-[[6-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529256
1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529144
7-cyclopentyl-N,N-dimethyl-2-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 126538869
1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 155471315
(1R)-1-[8-(4,4-difluoropiperidin-1-yl)-2-[[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529582
4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde
CID 150688581

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one (CID 139529520) is 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one is CC(O)c1cc2cnc(Nc3ccc(N4CCN(C)CCC4=O)cn3)nc2c(N2CCCC2)n1.
What is the InChIKey of 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one?
The InChIKey is OBZJBCYLLPIFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-16(33)19-13-17-14-26-24(29-22(17)23(27-19)31-8-3-4-9-31)28-20-6-5-18(15-25-20)32-12-11-30(2)10-7-21(32)34/h5-6,13-16,33H,3-4,7-12H2,1-2H3,(H,25,26,28,29).
What are the key properties of 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one?
4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one has a molecular weight of 462.56 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 139529520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).