N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide

C23H28ClN5O — CID 148773058

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC1=Cc2c(ncnc2N2CCN(C(=O)N[C@@H](C)c3cccc(Cl)c3)C(C)(C)C2)C1
InChIInChI=1S/C23H28ClN5O/c1-15-10-19-20(11-15)25-14-26-21(19)28-8-9-29(23(3,4)13-28)22(30)27-16(2)17-6-5-7-18(24)12-17/h5-7,10,12,14,16H,8-9,11,13H2,1-4H3,(H,27,30)/t16-/m0/s1
InChIKeyOIUGUIWYLFRMCO-INIZCTEOSA-N
MW425.96 g/mol
LogP4.46
Rot. Bonds3

About N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 148773058) has the molecular formula C23H28ClN5O and a molecular weight of 425.96 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID148773058
Molecular FormulaC23H28ClN5O
Molecular Weight425.96 g/mol
Exact Mass425.20
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCC1=Cc2c(ncnc2N2CCN(C(=O)N[C@@H](C)c3cccc(Cl)c3)C(C)(C)C2)C1
InChIInChI=1S/C23H28ClN5O/c1-15-10-19-20(11-15)25-14-26-21(19)28-8-9-29(23(3,4)13-28)22(30)27-16(2)17-6-5-7-18(24)12-17/h5-7,10,12,14,16H,8-9,11,13H2,1-4H3,(H,27,30)/t16-/m0/s1
InChIKeyOIUGUIWYLFRMCO-INIZCTEOSA-N
XLogP4.46
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 73389050
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 86718087
4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
CID 157171097
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 166680271
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(1-fluoroethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 160994261
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 119049218
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96981455
4-amino-N-[1-(3-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559119
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 81372048
4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 159155239
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
4-(3-chlorophenyl)-N-[(1S)-1-pyridin-4-ylethyl]piperazine-1-carboxamide
CID 33433718

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 148773058) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide is CC1=Cc2c(ncnc2N2CCN(C(=O)N[C@@H](C)c3cccc(Cl)c3)C(C)(C)C2)C1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is OIUGUIWYLFRMCO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28ClN5O/c1-15-10-19-20(11-15)25-14-26-21(19)28-8-9-29(23(3,4)13-28)22(30)27-16(2)17-6-5-7-18(24)12-17/h5-7,10,12,14,16H,8-9,11,13H2,1-4H3,(H,27,30)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 425.96 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 148773058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).