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

C25H34N8O2 — CID 139529206

IUPAC1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
SMILESCC(O)c1cc2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)nc2c(N2CCC(O)CC2)n1
InChIInChI=1S/C25H34N8O2/c1-17(34)21-13-19-15-27-25(30-23(19)24(28-21)33-7-5-20(35)6-8-33)29-22-4-3-18(14-26-22)16-32-11-9-31(2)10-12-32/h3-4,13-15,17,20,34-35H,5-12,16H2,1-2H3,(H,26,27,29,30)
InChIKeyIIDQDLWFDOCWBA-UHFFFAOYSA-N
MW478.60 g/mol
LogP1.93
Rot. Bonds6

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

1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol (PubChem CID 139529206) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
PubChem CID139529206
Molecular FormulaC25H34N8O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
SMILESCC(O)c1cc2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)nc2c(N2CCC(O)CC2)n1
InChIInChI=1S/C25H34N8O2/c1-17(34)21-13-19-15-27-25(30-23(19)24(28-21)33-7-5-20(35)6-8-33)29-22-4-3-18(14-26-22)16-32-11-9-31(2)10-12-32/h3-4,13-15,17,20,34-35H,5-12,16H2,1-2H3,(H,26,27,29,30)
InChIKeyIIDQDLWFDOCWBA-UHFFFAOYSA-N
XLogP1.93
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
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
(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
(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-[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
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
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
(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-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]propan-2-ol
CID 139529461
(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
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol?
The IUPAC name of 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) is 1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol is CC(O)c1cc2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)nc2c(N2CCC(O)CC2)n1.
What is the InChIKey of 1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol?
The InChIKey is IIDQDLWFDOCWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-17(34)21-13-19-15-27-25(30-23(19)24(28-21)33-7-5-20(35)6-8-33)29-22-4-3-18(14-26-22)16-32-11-9-31(2)10-12-32/h3-4,13-15,17,20,34-35H,5-12,16H2,1-2H3,(H,26,27,29,30).
What are the key properties of 1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol?
1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol has a molecular weight of 478.60 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol is sourced from PubChem (CID 139529206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).