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

C31H48N7O4P — CID 170186565

IUPAC2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCCCP(=O)(OCC)OCC)CC4)cc3)c(=O)c12
InChIInChI=1S/C31H48N7O4P/c1-4-7-15-33-29-28-27(34-31(32)35-29)14-17-38(30(28)39)24-26-12-10-25(11-13-26)23-37-20-18-36(19-21-37)16-8-9-22-43(40,41-5-2)42-6-3/h10-14,17H,4-9,15-16,18-24H2,1-3H3,(H3,32,33,34,35)
InChIKeyYKZIWFKLAXGPFB-UHFFFAOYSA-N
MW613.74 g/mol
LogP4.80
Rot. Bonds17

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

2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 170186565) has the molecular formula C31H48N7O4P and a molecular weight of 613.74 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
PubChem CID170186565
Molecular FormulaC31H48N7O4P
Molecular Weight613.74 g/mol
Exact Mass613.35
IUPAC Name2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCCCP(=O)(OCC)OCC)CC4)cc3)c(=O)c12
InChIInChI=1S/C31H48N7O4P/c1-4-7-15-33-29-28-27(34-31(32)35-29)14-17-38(30(28)39)24-26-12-10-25(11-13-26)23-37-20-18-36(19-21-37)16-8-9-22-43(40,41-5-2)42-6-3/h10-14,17H,4-9,15-16,18-24H2,1-3H3,(H3,32,33,34,35)
InChIKeyYKZIWFKLAXGPFB-UHFFFAOYSA-N
XLogP4.80
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916871
2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916856
2-amino-4-(butylamino)-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186371
2-amino-4-(butylamino)-6-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192924
2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 171084067
2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186389
2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916829
1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane
CID 145302023
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (CID 170186565) is 2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is CCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCCCP(=O)(OCC)OCC)CC4)cc3)c(=O)c12.
What is the InChIKey of 2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is YKZIWFKLAXGPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N7O4P/c1-4-7-15-33-29-28-27(34-31(32)35-29)14-17-38(30(28)39)24-26-12-10-25(11-13-26)23-37-20-18-36(19-21-37)16-8-9-22-43(40,41-5-2)42-6-3/h10-14,17H,4-9,15-16,18-24H2,1-3H3,(H3,32,33,34,35).
What are the key properties of 2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 613.74 g/mol, XLogP of 4.80, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 170186565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).