7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine

C23H35N9O — CID 146331882

IUPAC7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCC(N)Nc1nc(N)nc2cn(Cc3ccc(CN4CCN(C)CC4)cc3OC)nc12
InChIInChI=1S/C23H35N9O/c1-4-5-20(24)27-22-21-18(26-23(25)28-22)15-32(29-21)14-17-7-6-16(12-19(17)33-3)13-31-10-8-30(2)9-11-31/h6-7,12,15,20H,4-5,8-11,13-14,24H2,1-3H3,(H3,25,26,27,28)
InChIKeyPKFVYVBZACPJMV-UHFFFAOYSA-N
MW453.60 g/mol
LogP1.71
Rot. Bonds9

About 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine

7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine (PubChem CID 146331882) has the molecular formula C23H35N9O and a molecular weight of 453.60 g/mol. Its IUPAC name is 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
PubChem CID146331882
Molecular FormulaC23H35N9O
Molecular Weight453.60 g/mol
Exact Mass453.30
IUPAC Name7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCC(N)Nc1nc(N)nc2cn(Cc3ccc(CN4CCN(C)CC4)cc3OC)nc12
InChIInChI=1S/C23H35N9O/c1-4-5-20(24)27-22-21-18(26-23(25)28-22)15-32(29-21)14-17-7-6-16(12-19(17)33-3)13-31-10-8-30(2)9-11-31/h6-7,12,15,20H,4-5,8-11,13-14,24H2,1-3H3,(H3,25,26,27,28)
InChIKeyPKFVYVBZACPJMV-UHFFFAOYSA-N
XLogP1.71
TPSA123.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione
CID 168839235
tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate
CID 146328535
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
2-[(2,6-dimethoxyphenyl)methyl]-7-N-pentan-2-ylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839301
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
(2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839115
[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 84754851
6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine
CID 175473014
(2S)-2-[[5-amino-2-[[4-[[2-aminoethyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839338
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949

Frequently Asked Questions

What is the IUPAC name of 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine (CID 146331882) is 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine is CCCC(N)Nc1nc(N)nc2cn(Cc3ccc(CN4CCN(C)CC4)cc3OC)nc12.
What is the InChIKey of 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The InChIKey is PKFVYVBZACPJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N9O/c1-4-5-20(24)27-22-21-18(26-23(25)28-22)15-32(29-21)14-17-7-6-16(12-19(17)33-3)13-31-10-8-30(2)9-11-31/h6-7,12,15,20H,4-5,8-11,13-14,24H2,1-3H3,(H3,25,26,27,28).
What are the key properties of 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine has a molecular weight of 453.60 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 146331882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).