2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one

C22H29N7O3S — CID 168916871

IUPAC2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c(=O)c12
InChIInChI=1S/C22H29N7O3S/c1-2-3-9-25-20-19-18(26-22(23)27-20)8-12-28(21(19)30)15-16-4-6-17(7-5-16)33(31,32)29-13-10-24-11-14-29/h4-8,12,24H,2-3,9-11,13-15H2,1H3,(H3,23,25,26,27)
InChIKeyWYIUCFPXQZFYLP-UHFFFAOYSA-N
MW471.59 g/mol
LogP1.23
Rot. Bonds8

About 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one

2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 168916871) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one
PubChem CID168916871
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c(=O)c12
InChIInChI=1S/C22H29N7O3S/c1-2-3-9-25-20-19-18(26-22(23)27-20)8-12-28(21(19)30)15-16-4-6-17(7-5-16)33(31,32)29-13-10-24-11-14-29/h4-8,12,24H,2-3,9-11,13-15H2,1H3,(H3,23,25,26,27)
InChIKeyWYIUCFPXQZFYLP-UHFFFAOYSA-N
XLogP1.23
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186115
[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium
CID 174109488
2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916881
2-amino-4-(butylamino)-8-chloro-6-[[4-(hydroxymethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 176639630
2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192938
1-[[2-amino-4-(butylamino)pyrimidin-5-yl]methyl]-3-fluoropyridin-2-one
CID 121288798
5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane
CID 159015249
7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839213
5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride
CID 24757586
[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
CID 126627800
5-(1,4-diazepan-1-ylsulfonyl)-N-hexyl-4-methylisoquinolin-1-amine
CID 70194391
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one (CID 168916871) is 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one is CCCCNc1nc(N)nc2ccn(Cc3ccc(S(=O)(=O)N4CCNCC4)cc3)c(=O)c12.
What is the InChIKey of 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is WYIUCFPXQZFYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-2-3-9-25-20-19-18(26-22(23)27-20)8-12-28(21(19)30)15-16-4-6-17(7-5-16)33(31,32)29-13-10-24-11-14-29/h4-8,12,24H,2-3,9-11,13-15H2,1H3,(H3,23,25,26,27).
What are the key properties of 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one?
2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 471.59 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 168916871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).