1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one

C23H26F2N8O2 — CID 139529204

IUPAC1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCNCC4=O)cn3)nc2c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C23H26F2N8O2/c1-14(34)17-10-15-11-28-22(31-20(15)21(29-17)32-7-4-23(24,25)5-8-32)30-18-3-2-16(12-27-18)33-9-6-26-13-19(33)35/h2-3,10-12,14,26,34H,4-9,13H2,1H3,(H,27,28,30,31)
InChIKeyGEMNBUCGWRBLIN-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.39
Rot. Bonds5

About 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one

1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one (PubChem CID 139529204) has the molecular formula C23H26F2N8O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
PubChem CID139529204
Molecular FormulaC23H26F2N8O2
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Name1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
SMILESCC(O)c1cc2cnc(Nc3ccc(N4CCNCC4=O)cn3)nc2c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C23H26F2N8O2/c1-14(34)17-10-15-11-28-22(31-20(15)21(29-17)32-7-4-23(24,25)5-8-32)30-18-3-2-16(12-27-18)33-9-6-26-13-19(33)35/h2-3,10-12,14,26,34H,4-9,13H2,1H3,(H,27,28,30,31)
InChIKeyGEMNBUCGWRBLIN-UHFFFAOYSA-N
XLogP2.39
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one with MolForge

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Related Compounds

1-[6-[[6-[(2R)-2-hydroxypropyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
CID 139529326
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
1-[6-[(1-propan-2-yltriazolo[4,5-h]quinazolin-8-yl)amino]-3-pyridinyl]piperazin-2-one;hydrochloride
CID 163286427
(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
(1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 134586414
1-[6-(1-hydroxyethyl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidine-3-carboxylic acid
CID 139529211
1-[[6-[[6-(1-hydroxyethyl)-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol
CID 139529523
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-[2-[[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529554
(1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529479
1-[8-(3,4-dimethylpyrrolidin-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 175243539

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one?
The IUPAC name of 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) is 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one.
What is the SMILES notation for 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one?
The canonical SMILES for 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one is CC(O)c1cc2cnc(Nc3ccc(N4CCNCC4=O)cn3)nc2c(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one?
The InChIKey is GEMNBUCGWRBLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O2/c1-14(34)17-10-15-11-28-22(31-20(15)21(29-17)32-7-4-23(24,25)5-8-32)30-18-3-2-16(12-27-18)33-9-6-26-13-19(33)35/h2-3,10-12,14,26,34H,4-9,13H2,1H3,(H,27,28,30,31).
What are the key properties of 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one?
1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one has a molecular weight of 484.51 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[8-(4,4-difluoropiperidin-1-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one is sourced from PubChem (CID 139529204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).