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

C24H25Cl2F2N5O3 — CID 135179954

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3c(NC3CCC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C24H25Cl2F2N5O3/c1-34-16-8-17(35-2)20(26)18(19(16)25)15-7-12-10-29-23(31-14-4-6-36-11-14)33-21(12)22(32-15)30-13-3-5-24(27,28)9-13/h7-8,10,13-14H,3-6,9,11H2,1-2H3,(H,30,32)(H,29,31,33)
InChIKeyGGXLFQDKRYWKLT-UHFFFAOYSA-N
MW540.40 g/mol
LogP5.82
Rot. Bonds7

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

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135179954) has the molecular formula C24H25Cl2F2N5O3 and a molecular weight of 540.40 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135179954
Molecular FormulaC24H25Cl2F2N5O3
Molecular Weight540.40 g/mol
Exact Mass539.13
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3c(NC3CCC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C24H25Cl2F2N5O3/c1-34-16-8-17(35-2)20(26)18(19(16)25)15-7-12-10-29-23(31-14-4-6-36-11-14)33-21(12)22(32-15)30-13-3-5-24(27,28)9-13/h7-8,10,13-14H,3-6,9,11H2,1-2H3,(H,30,32)(H,29,31,33)
InChIKeyGGXLFQDKRYWKLT-UHFFFAOYSA-N
XLogP5.82
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.40
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135179954) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3c(NC3CCC(F)(F)C3)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is GGXLFQDKRYWKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F2N5O3/c1-34-16-8-17(35-2)20(26)18(19(16)25)15-7-12-10-29-23(31-14-4-6-36-11-14)33-21(12)22(32-15)30-13-3-5-24(27,28)9-13/h7-8,10,13-14H,3-6,9,11H2,1-2H3,(H,30,32)(H,29,31,33).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 540.40 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135179954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).