6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine

C20H17Cl3N6O2 — CID 135180952

IUPAC6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(OC)c(Cl)c(-c2nc(NCc3cnn(C)c3)c3cc(Cl)ncc3n2)c1Cl
InChIInChI=1S/C20H17Cl3N6O2/c1-29-9-10(7-26-29)6-25-19-11-4-15(21)24-8-12(11)27-20(28-19)16-17(22)13(30-2)5-14(31-3)18(16)23/h4-5,7-9H,6H2,1-3H3,(H,25,27,28)
InChIKeyIGNKMAXDEXRXOA-UHFFFAOYSA-N
MW479.76 g/mol
LogP5.01
Rot. Bonds6

About 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine

6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 135180952) has the molecular formula C20H17Cl3N6O2 and a molecular weight of 479.76 g/mol. Its IUPAC name is 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID135180952
Molecular FormulaC20H17Cl3N6O2
Molecular Weight479.76 g/mol
Exact Mass478.05
IUPAC Name6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(OC)c(Cl)c(-c2nc(NCc3cnn(C)c3)c3cc(Cl)ncc3n2)c1Cl
InChIInChI=1S/C20H17Cl3N6O2/c1-29-9-10(7-26-29)6-25-19-11-4-15(21)24-8-12(11)27-20(28-19)16-17(22)13(30-2)5-14(31-3)18(16)23/h4-5,7-9H,6H2,1-3H3,(H,25,27,28)
InChIKeyIGNKMAXDEXRXOA-UHFFFAOYSA-N
XLogP5.01
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.76
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine (CID 135180952) is 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine is COc1cc(OC)c(Cl)c(-c2nc(NCc3cnn(C)c3)c3cc(Cl)ncc3n2)c1Cl.
What is the InChIKey of 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is IGNKMAXDEXRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N6O2/c1-29-9-10(7-26-29)6-25-19-11-4-15(21)24-8-12(11)27-20(28-19)16-17(22)13(30-2)5-14(31-3)18(16)23/h4-5,7-9H,6H2,1-3H3,(H,25,27,28).
What are the key properties of 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 479.76 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 135180952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).