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

C21H25ClN6O2 — CID 135180286

IUPAC6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3CCCN3C)n2)c1
InChIInChI=1S/C21H25ClN6O2/c1-28-6-4-5-13(28)11-24-20-19-12(10-25-21(23)27-19)7-16(26-20)15-8-14(29-2)9-17(30-3)18(15)22/h7-10,13H,4-6,11H2,1-3H3,(H,24,26)(H2,23,25,27)
InChIKeyVUINRHZYHINOHM-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.45
Rot. Bonds6

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

6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135180286) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135180286
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3CCCN3C)n2)c1
InChIInChI=1S/C21H25ClN6O2/c1-28-6-4-5-13(28)11-24-20-19-12(10-25-21(23)27-19)7-16(26-20)15-8-14(29-2)9-17(30-3)18(15)22/h7-10,13H,4-6,11H2,1-3H3,(H,24,26)(H2,23,25,27)
InChIKeyVUINRHZYHINOHM-UHFFFAOYSA-N
XLogP3.45
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135180286) is 6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(NCC3CCCN3C)n2)c1.
What is the InChIKey of 6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is VUINRHZYHINOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-28-6-4-5-13(28)11-24-20-19-12(10-25-21(23)27-19)7-16(26-20)15-8-14(29-2)9-17(30-3)18(15)22/h7-10,13H,4-6,11H2,1-3H3,(H,24,26)(H2,23,25,27).
What are the key properties of 6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 428.92 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrrolidin-2-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135180286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).