US10233188, Example 96

C24H36N6O5S — CID 134257192

IUPAC4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)piperidine-1-sulfonamide
SMILESCC1=CC2=CN=C(N=C2N(C1=O)[C@@H]3CCC[C@@]3(C)O)NC4CCN(CC4)S(=O)(=O)NC5CCOCC5
InChIInChI=1S/C24H36N6O5S/c1-16-14-17-15-25-23(27-21(17)30(22(16)31)20-4-3-9-24(20,2)32)26-18-5-10-29(11-6-18)36(33,34)28-19-7-12-35-13-8-19/h14-15,18-20,28,32H,3-13H2,1-2H3,(H,25,26,27)/t20-,24-/m1/s1
InChIKeyCWXXTQWYYXYXTG-HYBUGGRVSA-N
MW520.60 g/mol
LogP1.30
Rot. Bonds6

About US10233188, Example 96

US10233188, Example 96 (PubChem CID 134257192) has the molecular formula C24H36N6O5S and a molecular weight of 520.60 g/mol. Its IUPAC name is 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameUS10233188, Example 96
PubChem CID134257192
Molecular FormulaC24H36N6O5S
Molecular Weight520.60 g/mol
Exact Mass520.25
IUPAC Name4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)piperidine-1-sulfonamide
SMILESCC1=CC2=CN=C(N=C2N(C1=O)[C@@H]3CCC[C@@]3(C)O)NC4CCN(CC4)S(=O)(=O)NC5CCOCC5
InChIInChI=1S/C24H36N6O5S/c1-16-14-17-15-25-23(27-21(17)30(22(16)31)20-4-3-9-24(20,2)32)26-18-5-10-29(11-6-18)36(33,34)28-19-7-12-35-13-8-19/h14-15,18-20,28,32H,3-13H2,1-2H3,(H,25,26,27)/t20-,24-/m1/s1
InChIKeyCWXXTQWYYXYXTG-HYBUGGRVSA-N
XLogP1.30
TPSA145.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity943

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of US10233188, Example 96?
The IUPAC name of US10233188, Example 96 (CID 134257192) is 4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)piperidine-1-sulfonamide.
What is the SMILES notation for US10233188, Example 96?
The canonical SMILES for US10233188, Example 96 is CC1=CC2=CN=C(N=C2N(C1=O)[C@@H]3CCC[C@@]3(C)O)NC4CCN(CC4)S(=O)(=O)NC5CCOCC5.
What is the InChIKey of US10233188, Example 96?
The InChIKey is CWXXTQWYYXYXTG-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H36N6O5S/c1-16-14-17-15-25-23(27-21(17)30(22(16)31)20-4-3-9-24(20,2)32)26-18-5-10-29(11-6-18)36(33,34)28-19-7-12-35-13-8-19/h14-15,18-20,28,32H,3-13H2,1-2H3,(H,25,26,27)/t20-,24-/m1/s1.
What are the key properties of US10233188, Example 96?
US10233188, Example 96 has a molecular weight of 520.60 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for US10233188, Example 96 is sourced from PubChem (CID 134257192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).