6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine

C21H23Cl2N5O2 — CID 139395722

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(CC3CCN(C)C3)n2)c1Cl
InChIInChI=1S/C21H23Cl2N5O2/c1-28-5-4-11(10-28)6-14-20-12(9-25-21(24)27-20)7-13(26-14)17-18(22)15(29-2)8-16(30-3)19(17)23/h7-9,11H,4-6,10H2,1-3H3,(H2,24,25,27)
InChIKeyBYMXAGCLCNMDRQ-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.09
Rot. Bonds5

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 139395722) has the molecular formula C21H23Cl2N5O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine
PubChem CID139395722
Molecular FormulaC21H23Cl2N5O2
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(CC3CCN(C)C3)n2)c1Cl
InChIInChI=1S/C21H23Cl2N5O2/c1-28-5-4-11(10-28)6-14-20-12(9-25-21(24)27-20)7-13(26-14)17-18(22)15(29-2)8-16(30-3)19(17)23/h7-9,11H,4-6,10H2,1-3H3,(H2,24,25,27)
InChIKeyBYMXAGCLCNMDRQ-UHFFFAOYSA-N
XLogP4.09
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-[(1-methylazetidin-3-yl)methyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179896
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2-dimethylpropyl)pyrido[3,4-d]pyrimidin-2-amine
CID 139395595
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[3,4-d]pyrimidin-2-amine
CID 167095664
8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 139385625
8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 167095704
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-amine
CID 139395802
N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
CID 167095702
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 139396169
2-amino-7-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-one
CID 167095625
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179912
[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]-(2-morpholin-4-ylethyl)azanide
CID 142381129
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179900

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine (CID 139395722) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3c(CC3CCN(C)C3)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is BYMXAGCLCNMDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2/c1-28-5-4-11(10-28)6-14-20-12(9-25-21(24)27-20)7-13(26-14)17-18(22)15(29-2)8-16(30-3)19(17)23/h7-9,11H,4-6,10H2,1-3H3,(H2,24,25,27).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 448.35 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 139395722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).