7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C24H36N4O3 — CID 92629456

IUPAC7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCCN2C(=O)COC(C)C)nc2c1CC(=O)N2CC1CCCCC1
InChIInChI=1S/C24H36N4O3/c1-16(2)31-15-22(30)27-12-8-7-11-20(27)23-25-17(3)19-13-21(29)28(24(19)26-23)14-18-9-5-4-6-10-18/h16,18,20H,4-15H2,1-3H3/t20-/m0/s1
InChIKeyDETSMUSCKNXJJW-FQEVSTJZSA-N
MW428.58 g/mol
LogP3.73
Rot. Bonds6

About 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92629456) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92629456
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCCN2C(=O)COC(C)C)nc2c1CC(=O)N2CC1CCCCC1
InChIInChI=1S/C24H36N4O3/c1-16(2)31-15-22(30)27-12-8-7-11-20(27)23-25-17(3)19-13-21(29)28(24(19)26-23)14-18-9-5-4-6-10-18/h16,18,20H,4-15H2,1-3H3/t20-/m0/s1
InChIKeyDETSMUSCKNXJJW-FQEVSTJZSA-N
XLogP3.73
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92629456) is 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@@H]2CCCCN2C(=O)COC(C)C)nc2c1CC(=O)N2CC1CCCCC1.
What is the InChIKey of 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is DETSMUSCKNXJJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-16(2)31-15-22(30)27-12-8-7-11-20(27)23-25-17(3)19-13-21(29)28(24(19)26-23)14-18-9-5-4-6-10-18/h16,18,20H,4-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 428.58 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92629456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).