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

C25H33N7O3 — CID 168916856

IUPAC2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)N4CCN(C)CC4)c(OC)c3)c(=O)c12
InChIInChI=1S/C25H33N7O3/c1-4-5-9-27-22-21-19(28-25(26)29-22)8-10-32(24(21)34)16-17-6-7-18(20(15-17)35-3)23(33)31-13-11-30(2)12-14-31/h6-8,10,15H,4-5,9,11-14,16H2,1-3H3,(H3,26,27,28,29)
InChIKeyCMVGQYHVEFRKKO-UHFFFAOYSA-N
MW479.59 g/mol
LogP2.03
Rot. Bonds8

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

2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 168916856) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
PubChem CID168916856
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Name2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)N4CCN(C)CC4)c(OC)c3)c(=O)c12
InChIInChI=1S/C25H33N7O3/c1-4-5-9-27-22-21-19(28-25(26)29-22)8-10-32(24(21)34)16-17-6-7-18(20(15-17)35-3)23(33)31-13-11-30(2)12-14-31/h6-8,10,15H,4-5,9,11-14,16H2,1-3H3,(H3,26,27,28,29)
InChIKeyCMVGQYHVEFRKKO-UHFFFAOYSA-N
XLogP2.03
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 52.03
H-Bond Donors ≤ 52
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-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186371
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-[(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-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186565
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320
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-[(dimethylamino)methyl]cyclohexyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 171084067
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
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-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 129073209

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (CID 168916856) is 2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is CCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)N4CCN(C)CC4)c(OC)c3)c(=O)c12.
What is the InChIKey of 2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is CMVGQYHVEFRKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-4-5-9-27-22-21-19(28-25(26)29-22)8-10-32(24(21)34)16-17-6-7-18(20(15-17)35-3)23(33)31-13-11-30(2)12-14-31/h6-8,10,15H,4-5,9,11-14,16H2,1-3H3,(H3,26,27,28,29).
What are the key properties of 2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?
2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 479.59 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylamino)-6-[[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 168916856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).