[(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

C18H22N6O3S — CID 139580343

IUPAC[(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESCS(=O)(=O)[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIInChI=1S/C18H22N6O3S/c1-28(26,27)15-3-2-6-24(11-15)16(25)13-7-21-17(22-8-13)23-18(4-5-18)14-9-19-12-20-10-14/h7-10,12,15H,2-6,11H2,1H3,(H,21,22,23)/t15-/m1/s1
InChIKeyPLDVVTCRXXIJNN-OAHLLOKOSA-N
MW402.48 g/mol
LogP1.02
Rot. Bonds5

About [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

[(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (PubChem CID 139580343) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
PubChem CID139580343
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name[(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESCS(=O)(=O)[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIInChI=1S/C18H22N6O3S/c1-28(26,27)15-3-2-6-24(11-15)16(25)13-7-21-17(22-8-13)23-18(4-5-18)14-9-19-12-20-10-14/h7-10,12,15H,2-6,11H2,1H3,(H,21,22,23)/t15-/m1/s1
InChIKeyPLDVVTCRXXIJNN-OAHLLOKOSA-N
XLogP1.02
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (CID 139580343) is [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is CS(=O)(=O)[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1.
What is the InChIKey of [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is PLDVVTCRXXIJNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-28(26,27)15-3-2-6-24(11-15)16(25)13-7-21-17(22-8-13)23-18(4-5-18)14-9-19-12-20-10-14/h7-10,12,15H,2-6,11H2,1H3,(H,21,22,23)/t15-/m1/s1.
What are the key properties of [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
[(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 402.48 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).