6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

C25H30F2N6O3 — CID 135180256

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(NC4CCOC4)nc3c(NC3CCN(C)CC3)n2)c1F
InChIInChI=1S/C25H30F2N6O3/c1-33-7-4-15(5-8-33)29-24-23-14(12-28-25(32-23)30-16-6-9-36-13-16)10-17(31-24)20-21(26)18(34-2)11-19(35-3)22(20)27/h10-12,15-16H,4-9,13H2,1-3H3,(H,29,31)(H,28,30,32)
InChIKeyMMGMUFCZUJLMGU-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.69
Rot. Bonds7

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135180256) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135180256
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(NC4CCOC4)nc3c(NC3CCN(C)CC3)n2)c1F
InChIInChI=1S/C25H30F2N6O3/c1-33-7-4-15(5-8-33)29-24-23-14(12-28-25(32-23)30-16-6-9-36-13-16)10-17(31-24)20-21(26)18(34-2)11-19(35-3)22(20)27/h10-12,15-16H,4-9,13H2,1-3H3,(H,29,31)(H,28,30,32)
InChIKeyMMGMUFCZUJLMGU-UHFFFAOYSA-N
XLogP3.69
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Related Compounds

N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385284
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180421
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-methyl-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180770
N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxan-4-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385503
8-(3,3-difluoroazetidin-1-yl)-6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(3S)-oxan-3-yl]pyrido[3,4-d]pyrimidin-2-amine
CID 135181438
8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135181175
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180995
8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139396194
N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide
CID 135180083
2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol
CID 135180453
6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180258
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylazetidin-3-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]acetamide
CID 139456444

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135180256) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(F)c(-c2cc3cnc(NC4CCOC4)nc3c(NC3CCN(C)CC3)n2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is MMGMUFCZUJLMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-33-7-4-15(5-8-33)29-24-23-14(12-28-25(32-23)30-16-6-9-36-13-16)10-17(31-24)20-21(26)18(34-2)11-19(35-3)22(20)27/h10-12,15-16H,4-9,13H2,1-3H3,(H,29,31)(H,28,30,32).
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 500.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135180256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).