4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide

C22H33N3O3 — CID 70964400

IUPAC4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N[C@H]2C(C)CC3CC2C[C@@](C)(O)C3)c(OC2CCCC2)n1
InChIInChI=1S/C22H33N3O3/c1-13-8-15-9-16(11-22(3,27)10-15)19(13)25-20(26)18-12-23-14(2)24-21(18)28-17-6-4-5-7-17/h12-13,15-17,19,27H,4-11H2,1-3H3,(H,25,26)/t13?,15?,16?,19-,22-/m0/s1
InChIKeyURUWRZQUZKDMCM-GQZDICKNSA-N
MW387.52 g/mol
LogP3.41
Rot. Bonds4

About 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide

4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide (PubChem CID 70964400) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide
PubChem CID70964400
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N[C@H]2C(C)CC3CC2C[C@@](C)(O)C3)c(OC2CCCC2)n1
InChIInChI=1S/C22H33N3O3/c1-13-8-15-9-16(11-22(3,27)10-15)19(13)25-20(26)18-12-23-14(2)24-21(18)28-17-6-4-5-7-17/h12-13,15-17,19,27H,4-11H2,1-3H3,(H,25,26)/t13?,15?,16?,19-,22-/m0/s1
InChIKeyURUWRZQUZKDMCM-GQZDICKNSA-N
XLogP3.41
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-hydroxy-2-adamantyl)-2-morpholin-4-yl-4-propoxypyrimidine-5-carboxamide
CID 44252043
N-(5-hydroxy-2-adamantyl)-4-isopropoxy-2-[[(3S)-tetrahydrofuran-3-yl]amino]pyrimidine-5-carboxamide
CID 52911312
4-(Cyclobutoxy)-N-(5-hydroxy-2-adamantyl)-2-[[(3S)-tetrahydrofuran-3-yl]amino]pyrimidine-5-carboxamide
CID 52912040
4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide
CID 52912042
4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide
CID 52912091
4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
CID 52912092
4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 52912094
N-(5-hydroxy-2-adamantyl)-4-isopropoxy-2-[[(3R)-tetrahydro furan-3-yl]amino]pyrimidine-5-carboxamide
CID 52912144
N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)-4-propan-2-yloxypyrimidine-5-carboxamide
CID 57916480
4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidine-5-carboxamide
CID 67087376
N-(5-hydroxy-2-adamantyl)-4-propoxy-2-[[(3S)-tetrahydrofuran-3-yl]amino]pyrimidine-5-carboxamide
CID 52911313
N-(5-hydroxy-2-adamantyl)-4-propoxy-2-[[(3R)-tetrahydrofuran-3-yl]amino]pyrimidine-5-carboxamide
CID 52911314

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide (CID 70964400) is 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide is Cc1ncc(C(=O)N[C@H]2C(C)CC3CC2C[C@@](C)(O)C3)c(OC2CCCC2)n1.
What is the InChIKey of 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is URUWRZQUZKDMCM-GQZDICKNSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-13-8-15-9-16(11-22(3,27)10-15)19(13)25-20(26)18-12-23-14(2)24-21(18)28-17-6-4-5-7-17/h12-13,15-17,19,27H,4-11H2,1-3H3,(H,25,26)/t13?,15?,16?,19-,22-/m0/s1.
What are the key properties of 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide?
4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 70964400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).