6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one

C30H40ClN5O3S — CID 171598681

IUPAC6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(S(=O)(=O)C2CC3(CCN(C(C)C)CC3)C2)ccc1NC1N=Cc2cc(Cl)c(=O)n(C3CCCC3)c2N1
InChIInChI=1S/C30H40ClN5O3S/c1-19(2)35-12-10-30(11-13-35)16-24(17-30)40(38,39)23-8-9-26(20(3)14-23)33-29-32-18-21-15-25(31)28(37)36(27(21)34-29)22-6-4-5-7-22/h8-9,14-15,18-19,22,24,29,33-34H,4-7,10-13,16-17H2,1-3H3
InChIKeyPFFMNPMAJANITJ-UHFFFAOYSA-N
MW586.20 g/mol
LogP5.59
Rot. Bonds6

About 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one

6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one (PubChem CID 171598681) has the molecular formula C30H40ClN5O3S and a molecular weight of 586.20 g/mol. Its IUPAC name is 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one
PubChem CID171598681
Molecular FormulaC30H40ClN5O3S
Molecular Weight586.20 g/mol
Exact Mass585.25
IUPAC Name6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(S(=O)(=O)C2CC3(CCN(C(C)C)CC3)C2)ccc1NC1N=Cc2cc(Cl)c(=O)n(C3CCCC3)c2N1
InChIInChI=1S/C30H40ClN5O3S/c1-19(2)35-12-10-30(11-13-35)16-24(17-30)40(38,39)23-8-9-26(20(3)14-23)33-29-32-18-21-15-25(31)28(37)36(27(21)34-29)22-6-4-5-7-22/h8-9,14-15,18-19,22,24,29,33-34H,4-7,10-13,16-17H2,1-3H3
InChIKeyPFFMNPMAJANITJ-UHFFFAOYSA-N
XLogP5.59
TPSA95.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.20
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one (CID 171598681) is 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)(=O)C2CC3(CCN(C(C)C)CC3)C2)ccc1NC1N=Cc2cc(Cl)c(=O)n(C3CCCC3)c2N1.
What is the InChIKey of 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PFFMNPMAJANITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O3S/c1-19(2)35-12-10-30(11-13-35)16-24(17-30)40(38,39)23-8-9-26(20(3)14-23)33-29-32-18-21-15-25(31)28(37)36(27(21)34-29)22-6-4-5-7-22/h8-9,14-15,18-19,22,24,29,33-34H,4-7,10-13,16-17H2,1-3H3.
What are the key properties of 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one?
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one has a molecular weight of 586.20 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-1,2-dihydropyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171598681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).