8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C20H29N5O3S — CID 134253053

IUPAC8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)CC1
InChIInChI=1S/C20H29N5O3S/c1-29(27,28)24-12-10-16(11-13-24)22-20-21-14-15-8-9-18(26)25(19(15)23-20)17-6-4-2-3-5-7-17/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,21,22,23)
InChIKeyNIVRVOZNYYXNJT-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.52
Rot. Bonds4

About 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 134253053) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID134253053
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)CC1
InChIInChI=1S/C20H29N5O3S/c1-29(27,28)24-12-10-16(11-13-24)22-20-21-14-15-8-9-18(26)25(19(15)23-20)17-6-4-2-3-5-7-17/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,21,22,23)
InChIKeyNIVRVOZNYYXNJT-UHFFFAOYSA-N
XLogP2.52
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 134253053) is 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)CC1.
What is the InChIKey of 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NIVRVOZNYYXNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-29(27,28)24-12-10-16(11-13-24)22-20-21-14-15-8-9-18(26)25(19(15)23-20)17-6-4-2-3-5-7-17/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,21,22,23).
What are the key properties of 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 419.55 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cycloheptyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 134253053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).