7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C20H26N6O3S — CID 92629452

IUPAC7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@H]2CCCCN2S(=O)(=O)c2cn(C)cn2)nc2c1CC(=O)N2CC1CC1
InChIInChI=1S/C20H26N6O3S/c1-13-15-9-18(27)25(10-14-6-7-14)20(15)23-19(22-13)16-5-3-4-8-26(16)30(28,29)17-11-24(2)12-21-17/h11-12,14,16H,3-10H2,1-2H3/t16-/m1/s1
InChIKeyAELYQDMNMZZSSZ-MRXNPFEDSA-N
MW430.53 g/mol
LogP1.73
Rot. Bonds5

About 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92629452) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92629452
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@H]2CCCCN2S(=O)(=O)c2cn(C)cn2)nc2c1CC(=O)N2CC1CC1
InChIInChI=1S/C20H26N6O3S/c1-13-15-9-18(27)25(10-14-6-7-14)20(15)23-19(22-13)16-5-3-4-8-26(16)30(28,29)17-11-24(2)12-21-17/h11-12,14,16H,3-10H2,1-2H3/t16-/m1/s1
InChIKeyAELYQDMNMZZSSZ-MRXNPFEDSA-N
XLogP1.73
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92629452) is 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@H]2CCCCN2S(=O)(=O)c2cn(C)cn2)nc2c1CC(=O)N2CC1CC1.
What is the InChIKey of 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AELYQDMNMZZSSZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-13-15-9-18(27)25(10-14-6-7-14)20(15)23-19(22-13)16-5-3-4-8-26(16)30(28,29)17-11-24(2)12-21-17/h11-12,14,16H,3-10H2,1-2H3/t16-/m1/s1.
What are the key properties of 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 430.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92629452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).