6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C20H19Cl2N7O2 — CID 135179969

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCc3cnn(C)c3)n2)c1Cl
InChIInChI=1S/C20H19Cl2N7O2/c1-29-9-10(7-26-29)6-24-19-18-11(8-25-20(23)28-18)4-12(27-19)15-16(21)13(30-2)5-14(31-3)17(15)22/h4-5,7-9H,6H2,1-3H3,(H,24,27)(H2,23,25,28)
InChIKeyVHSFDEQOZJGHRT-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.94
Rot. Bonds6

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135179969) has the molecular formula C20H19Cl2N7O2 and a molecular weight of 460.33 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135179969
Molecular FormulaC20H19Cl2N7O2
Molecular Weight460.33 g/mol
Exact Mass459.10
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCc3cnn(C)c3)n2)c1Cl
InChIInChI=1S/C20H19Cl2N7O2/c1-29-9-10(7-26-29)6-24-19-18-11(8-25-20(23)28-18)4-12(27-19)15-16(21)13(30-2)5-14(31-3)17(15)22/h4-5,7-9H,6H2,1-3H3,(H,24,27)(H2,23,25,28)
InChIKeyVHSFDEQOZJGHRT-UHFFFAOYSA-N
XLogP3.94
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135179969) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCc3cnn(C)c3)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is VHSFDEQOZJGHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N7O2/c1-29-9-10(7-26-29)6-24-19-18-11(8-25-20(23)28-18)4-12(27-19)15-16(21)13(30-2)5-14(31-3)17(15)22/h4-5,7-9H,6H2,1-3H3,(H,24,27)(H2,23,25,28).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 460.33 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135179969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).