1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol

C27H38N8O2 — CID 139529461

IUPAC1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol
SMILESCC(O)Cc1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCCCC2)n1
InChIInChI=1S/C27H38N8O2/c1-20(37)15-23-16-22-18-29-27(32-25(22)26(30-23)35-7-3-2-4-8-35)31-24-6-5-21(17-28-24)19-34-11-9-33(10-12-34)13-14-36/h5-6,16-18,20,36-37H,2-4,7-15,19H2,1H3,(H,28,29,31,32)
InChIKeyCZKOKNLMOCMUAJ-UHFFFAOYSA-N
MW506.66 g/mol
LogP2.19
Rot. Bonds9

About 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol

1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol (PubChem CID 139529461) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol
PubChem CID139529461
Molecular FormulaC27H38N8O2
Molecular Weight506.66 g/mol
Exact Mass506.31
IUPAC Name1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol
SMILESCC(O)Cc1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCCCC2)n1
InChIInChI=1S/C27H38N8O2/c1-20(37)15-23-16-22-18-29-27(32-25(22)26(30-23)35-7-3-2-4-8-35)31-24-6-5-21(17-28-24)19-34-11-9-33(10-12-34)13-14-36/h5-6,16-18,20,36-37H,2-4,7-15,19H2,1H3,(H,28,29,31,32)
InChIKeyCZKOKNLMOCMUAJ-UHFFFAOYSA-N
XLogP2.19
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol with MolForge

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Related Compounds

(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
(2S)-1-[2-[[6-(2-hydroxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol
CID 139529410
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
(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-[[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-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 140876675
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
1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529361
1-[6-[[6-[(2R)-2-hydroxypropyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
CID 139529326
(1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 140876615
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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol?
The IUPAC name of 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol (CID 139529461) is 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol?
The canonical SMILES for 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol is CC(O)Cc1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(N2CCCCC2)n1.
What is the InChIKey of 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol?
The InChIKey is CZKOKNLMOCMUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-20(37)15-23-16-22-18-29-27(32-25(22)26(30-23)35-7-3-2-4-8-35)31-24-6-5-21(17-28-24)19-34-11-9-33(10-12-34)13-14-36/h5-6,16-18,20,36-37H,2-4,7-15,19H2,1H3,(H,28,29,31,32).
What are the key properties of 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol?
1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol has a molecular weight of 506.66 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol is sourced from PubChem (CID 139529461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).