8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

C19H24F4N6O2S — CID 169075948

IUPAC8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)nc(N[C@@H]4CCCC4(F)F)c3n2)CC1
InChIInChI=1S/C19H24F4N6O2S/c1-32(30,31)29-7-4-12(5-8-29)25-18-24-10-11-9-13(16(20)21)26-17(15(11)28-18)27-14-3-2-6-19(14,22)23/h9-10,12,14,16H,2-8H2,1H3,(H,26,27)(H,24,25,28)/t14-/m1/s1
InChIKeyDJXMWMFZMCZDNH-CQSZACIVSA-N
MW476.50 g/mol
LogP3.40
Rot. Bonds6

About 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 169075948) has the molecular formula C19H24F4N6O2S and a molecular weight of 476.50 g/mol. Its IUPAC name is 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID169075948
Molecular FormulaC19H24F4N6O2S
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC Name8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)nc(N[C@@H]4CCCC4(F)F)c3n2)CC1
InChIInChI=1S/C19H24F4N6O2S/c1-32(30,31)29-7-4-12(5-8-29)25-18-24-10-11-9-13(16(20)21)26-17(15(11)28-18)27-14-3-2-6-19(14,22)23/h9-10,12,14,16H,2-8H2,1H3,(H,26,27)(H,24,25,28)/t14-/m1/s1
InChIKeyDJXMWMFZMCZDNH-CQSZACIVSA-N
XLogP3.40
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 169075948) is 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)nc(N[C@@H]4CCCC4(F)F)c3n2)CC1.
What is the InChIKey of 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is DJXMWMFZMCZDNH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24F4N6O2S/c1-32(30,31)29-7-4-12(5-8-29)25-18-24-10-11-9-13(16(20)21)26-17(15(11)28-18)27-14-3-2-6-19(14,22)23/h9-10,12,14,16H,2-8H2,1H3,(H,26,27)(H,24,25,28)/t14-/m1/s1.
What are the key properties of 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 476.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(1R)-2,2-difluorocyclopentyl]-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 169075948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).