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

C25H35N7O — CID 170186115

IUPAC2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CC)CC4)cc3)c(=O)c12
InChIInChI=1S/C25H35N7O/c1-3-5-11-27-23-22-21(28-25(26)29-23)10-12-32(24(22)33)18-20-8-6-19(7-9-20)17-31-15-13-30(4-2)14-16-31/h6-10,12H,3-5,11,13-18H2,1-2H3,(H3,26,27,28,29)
InChIKeyMKJLEUYUVOPGLC-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.77
Rot. Bonds9

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

2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 170186115) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
PubChem CID170186115
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CC)CC4)cc3)c(=O)c12
InChIInChI=1S/C25H35N7O/c1-3-5-11-27-23-22-21(28-25(26)29-23)10-12-32(24(22)33)18-20-8-6-19(7-9-20)17-31-15-13-30(4-2)14-16-31/h6-10,12H,3-5,11,13-18H2,1-2H3,(H3,26,27,28,29)
InChIKeyMKJLEUYUVOPGLC-UHFFFAOYSA-N
XLogP2.77
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one with MolForge

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Launch Full Analysis

Related Compounds

[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-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186565
2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916871
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-ylmethyl)phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192924
2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916829
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-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186389
2-amino-4-(butylamino)-6-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 171084067
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)-8-chloro-6-[[4-(hydroxymethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 176639630
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-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (CID 170186115) is 2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-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-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is CCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CC)CC4)cc3)c(=O)c12.
What is the InChIKey of 2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is MKJLEUYUVOPGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-3-5-11-27-23-22-21(28-25(26)29-23)10-12-32(24(22)33)18-20-8-6-19(7-9-20)17-31-15-13-30(4-2)14-16-31/h6-10,12H,3-5,11,13-18H2,1-2H3,(H3,26,27,28,29).
What are the key properties of 2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 449.60 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 170186115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).