2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one

C26H36N8O4 — CID 169192967

IUPAC2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
SMILESCCC[C@H](C)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CCN(CCO)CC4)cc3OC)c(=O)c12
InChIInChI=1S/C26H36N8O4/c1-4-5-17(2)29-23-22-20(30-26(27)31-23)15-28-34(25(22)37)16-19-7-6-18(14-21(19)38-3)24(36)33-10-8-32(9-11-33)12-13-35/h6-7,14-15,17,35H,4-5,8-13,16H2,1-3H3,(H3,27,29,30,31)/t17-/m0/s1
InChIKeyQZSYVCCRPRGXJP-KRWDZBQOSA-N
MW524.63 g/mol
LogP1.18
Rot. Bonds10

About 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one

2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one (PubChem CID 169192967) has the molecular formula C26H36N8O4 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
PubChem CID169192967
Molecular FormulaC26H36N8O4
Molecular Weight524.63 g/mol
Exact Mass524.29
IUPAC Name2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
SMILESCCC[C@H](C)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CCN(CCO)CC4)cc3OC)c(=O)c12
InChIInChI=1S/C26H36N8O4/c1-4-5-17(2)29-23-22-20(30-26(27)31-23)15-28-34(25(22)37)16-19-7-6-18(14-21(19)38-3)24(36)33-10-8-32(9-11-33)12-13-35/h6-7,14-15,17,35H,4-5,8-13,16H2,1-3H3,(H3,27,29,30,31)/t17-/m0/s1
InChIKeyQZSYVCCRPRGXJP-KRWDZBQOSA-N
XLogP1.18
TPSA151.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one with MolForge

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Related Compounds

2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
CID 169192921
2-amino-4-(butylamino)-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186371
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
CID 166686492
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
[4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-[6-(2-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 156812914
[4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 175904112
(4-amino-3-methoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 90104243
[4-[(5,7-diaminopyrazolo[4,5-d]pyrimidin-1-yl)methyl]-3-methoxyphenyl]-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 156812783
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328561
2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
CID 156812764
4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one
CID 170171493

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one (CID 169192967) is 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one is CCC[C@H](C)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CCN(CCO)CC4)cc3OC)c(=O)c12.
What is the InChIKey of 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is QZSYVCCRPRGXJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H36N8O4/c1-4-5-17(2)29-23-22-20(30-26(27)31-23)15-28-34(25(22)37)16-19-7-6-18(14-21(19)38-3)24(36)33-10-8-32(9-11-33)12-13-35/h6-7,14-15,17,35H,4-5,8-13,16H2,1-3H3,(H3,27,29,30,31)/t17-/m0/s1.
What are the key properties of 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one?
2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 524.63 g/mol, XLogP of 1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 169192967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).