(1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

C25H34N8O2 — CID 140876615

IUPAC(1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESC[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(NC2CCC2)n1
InChIInChI=1S/C25H34N8O2/c1-17(35)21-13-19-15-27-25(31-23(19)24(29-21)28-20-3-2-4-20)30-22-6-5-18(14-26-22)16-33-9-7-32(8-10-33)11-12-34/h5-6,13-15,17,20,34-35H,2-4,7-12,16H2,1H3,(H,28,29)(H,26,27,30,31)/t17-/m1/s1
InChIKeyOSBOZACSEZMMNH-QGZVFWFLSA-N
MW478.60 g/mol
LogP2.29
Rot. Bonds9

About (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

(1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 140876615) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
PubChem CID140876615
Molecular FormulaC25H34N8O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name(1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESC[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(NC2CCC2)n1
InChIInChI=1S/C25H34N8O2/c1-17(35)21-13-19-15-27-25(31-23(19)24(29-21)28-20-3-2-4-20)30-22-6-5-18(14-26-22)16-33-9-7-32(8-10-33)11-12-34/h5-6,13-15,17,20,34-35H,2-4,7-12,16H2,1H3,(H,28,29)(H,26,27,30,31)/t17-/m1/s1
InChIKeyOSBOZACSEZMMNH-QGZVFWFLSA-N
XLogP2.29
TPSA122.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol with MolForge

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Related Compounds

(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
(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-(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-[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-(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-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
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-[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
4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid
CID 139529076
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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The IUPAC name of (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) is (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is C[C@@H](O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2c(NC2CCC2)n1.
What is the InChIKey of (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The InChIKey is OSBOZACSEZMMNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-17(35)21-13-19-15-27-25(31-23(19)24(29-21)28-20-3-2-4-20)30-22-6-5-18(14-26-22)16-33-9-7-32(8-10-33)11-12-34/h5-6,13-15,17,20,34-35H,2-4,7-12,16H2,1H3,(H,28,29)(H,26,27,30,31)/t17-/m1/s1.
What are the key properties of (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
(1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 478.60 g/mol, XLogP of 2.29, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 140876615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).