(1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol

C22H30N8O — CID 134586414

IUPAC(1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(C)Nc1nc([C@@H](C)O)cc2cnc(Nc3ccc(N4CCNC[C@@H]4C)cn3)nc12
InChIInChI=1S/C22H30N8O/c1-13(2)26-21-20-16(9-18(27-21)15(4)31)11-25-22(29-20)28-19-6-5-17(12-24-19)30-8-7-23-10-14(30)3/h5-6,9,11-15,23,31H,7-8,10H2,1-4H3,(H,26,27)(H,24,25,28,29)/t14-,15+/m0/s1
InChIKeyFSIUMGNTTYTLJH-LSDHHAIUSA-N
MW422.54 g/mol
LogP2.84
Rot. Bonds6

About (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol

(1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 134586414) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
PubChem CID134586414
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name(1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(C)Nc1nc([C@@H](C)O)cc2cnc(Nc3ccc(N4CCNC[C@@H]4C)cn3)nc12
InChIInChI=1S/C22H30N8O/c1-13(2)26-21-20-16(9-18(27-21)15(4)31)11-25-22(29-20)28-19-6-5-17(12-24-19)30-8-7-23-10-14(30)3/h5-6,9,11-15,23,31H,7-8,10H2,1-4H3,(H,26,27)(H,24,25,28,29)/t14-,15+/m0/s1
InChIKeyFSIUMGNTTYTLJH-LSDHHAIUSA-N
XLogP2.84
TPSA111.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol with MolForge

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Launch Full Analysis

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
6-[(1R)-1-methoxyethyl]-2-N-(5-piperazin-1-ylpyrazin-2-yl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 134586228
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
5-bromo-1-methyl-3-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-2H-pyridin-2-ol
CID 129021746
1-[2-amino-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 170188085
1-[8-[[(3R)-oxan-3-yl]amino]-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 175054012
(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
N-(5-bromo-1-methyl-2H-pyridin-3-yl)-5-[(2S)-2-methylpiperazin-1-yl]pyridin-2-amine
CID 170693340
3-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylaniline
CID 166036186
(1R)-1-[2-[(4-aminocyclohexyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 175907188
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-(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The IUPAC name of (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) is (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol is CC(C)Nc1nc([C@@H](C)O)cc2cnc(Nc3ccc(N4CCNC[C@@H]4C)cn3)nc12.
What is the InChIKey of (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The InChIKey is FSIUMGNTTYTLJH-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H30N8O/c1-13(2)26-21-20-16(9-18(27-21)15(4)31)11-25-22(29-20)28-19-6-5-17(12-24-19)30-8-7-23-10-14(30)3/h5-6,9,11-15,23,31H,7-8,10H2,1-4H3,(H,26,27)(H,24,25,28,29)/t14-,15+/m0/s1.
What are the key properties of (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol?
(1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 422.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[[5-[(2S)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 134586414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).