N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine

C30H37N7O3S — CID 67617722

IUPACN-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCOC1=Cc2c(ncnc2Nc2ccc3c(cnn3Cc3ccccc3)c2)CN1CCCCN(C)CCS(C)(=O)=O
InChIInChI=1S/C30H37N7O3S/c1-35(15-16-41(3,38)39)13-7-8-14-36-21-27-26(18-29(36)40-2)30(32-22-31-27)34-25-11-12-28-24(17-25)19-33-37(28)20-23-9-5-4-6-10-23/h4-6,9-12,17-19,22H,7-8,13-16,20-21H2,1-3H3,(H,31,32,34)
InChIKeyLOAUHPCCVJDVRT-UHFFFAOYSA-N
MW575.74 g/mol
LogP4.14
Rot. Bonds13

About N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine

N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 67617722) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 g/mol. Its IUPAC name is N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID67617722
Molecular FormulaC30H37N7O3S
Molecular Weight575.74 g/mol
Exact Mass575.27
IUPAC NameN-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCOC1=Cc2c(ncnc2Nc2ccc3c(cnn3Cc3ccccc3)c2)CN1CCCCN(C)CCS(C)(=O)=O
InChIInChI=1S/C30H37N7O3S/c1-35(15-16-41(3,38)39)13-7-8-14-36-21-27-26(18-29(36)40-2)30(32-22-31-27)34-25-11-12-28-24(17-25)19-33-37(28)20-23-9-5-4-6-10-23/h4-6,9-12,17-19,22H,7-8,13-16,20-21H2,1-3H3,(H,31,32,34)
InChIKeyLOAUHPCCVJDVRT-UHFFFAOYSA-N
XLogP4.14
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine (CID 67617722) is N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine is COC1=Cc2c(ncnc2Nc2ccc3c(cnn3Cc3ccccc3)c2)CN1CCCCN(C)CCS(C)(=O)=O.
What is the InChIKey of N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is LOAUHPCCVJDVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S/c1-35(15-16-41(3,38)39)13-7-8-14-36-21-27-26(18-29(36)40-2)30(32-22-31-27)34-25-11-12-28-24(17-25)19-33-37(28)20-23-9-5-4-6-10-23/h4-6,9-12,17-19,22H,7-8,13-16,20-21H2,1-3H3,(H,31,32,34).
What are the key properties of N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine?
N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 575.74 g/mol, XLogP of 4.14, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindazol-5-yl)-6-methoxy-7-[4-[methyl(2-methylsulfonylethyl)amino]butyl]-8H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 67617722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).