1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile

C20H18Cl2N6O2 — CID 139396013

IUPAC1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(N3CC(C)(C#N)C3)n2)c1Cl
InChIInChI=1S/C20H18Cl2N6O2/c1-20(7-23)8-28(9-20)18-17-10(6-25-19(24)27-17)4-11(26-18)14-15(21)12(29-2)5-13(30-3)16(14)22/h4-6H,8-9H2,1-3H3,(H2,24,25,27)
InChIKeyHMBZXKAEZDEYHK-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.95
Rot. Bonds4

About 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile

1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile (PubChem CID 139396013) has the molecular formula C20H18Cl2N6O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile
PubChem CID139396013
Molecular FormulaC20H18Cl2N6O2
Molecular Weight445.31 g/mol
Exact Mass444.09
IUPAC Name1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(N3CC(C)(C#N)C3)n2)c1Cl
InChIInChI=1S/C20H18Cl2N6O2/c1-20(7-23)8-28(9-20)18-17-10(6-25-19(24)27-17)4-11(26-18)14-15(21)12(29-2)5-13(30-3)16(14)22/h4-6H,8-9H2,1-3H3,(H2,24,25,27)
InChIKeyHMBZXKAEZDEYHK-UHFFFAOYSA-N
XLogP3.95
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile?
The IUPAC name of 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile (CID 139396013) is 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile.
What is the SMILES notation for 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile?
The canonical SMILES for 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(N3CC(C)(C#N)C3)n2)c1Cl.
What is the InChIKey of 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile?
The InChIKey is HMBZXKAEZDEYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O2/c1-20(7-23)8-28(9-20)18-17-10(6-25-19(24)27-17)4-11(26-18)14-15(21)12(29-2)5-13(30-3)16(14)22/h4-6H,8-9H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile?
1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile has a molecular weight of 445.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-3-methylazetidine-3-carbonitrile is sourced from PubChem (CID 139396013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).