N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

C27H27ClFN5OS — CID 73389050

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1(C)C)c1cccc(Cl)c1
InChIInChI=1S/C27H27ClFN5OS/c1-17(19-5-4-6-20(28)13-19)32-26(35)34-12-11-33(15-27(34,2)3)25-24-22(30-16-31-25)14-23(36-24)18-7-9-21(29)10-8-18/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,35)/t17-/m0/s1
InChIKeyPXPOLOUTTVTSFI-KRWDZBQOSA-N
MW524.07 g/mol
LogP6.52
Rot. Bonds4

About N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 73389050) has the molecular formula C27H27ClFN5OS and a molecular weight of 524.07 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
PubChem CID73389050
Molecular FormulaC27H27ClFN5OS
Molecular Weight524.07 g/mol
Exact Mass523.16
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1(C)C)c1cccc(Cl)c1
InChIInChI=1S/C27H27ClFN5OS/c1-17(19-5-4-6-20(28)13-19)32-26(35)34-12-11-33(15-27(34,2)3)25-24-22(30-16-31-25)14-23(36-24)18-7-9-21(29)10-8-18/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,35)/t17-/m0/s1
InChIKeyPXPOLOUTTVTSFI-KRWDZBQOSA-N
XLogP6.52
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.07
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640617
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 148773058
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-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 166680271
4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
CID 157171097
N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide
CID 17437422
6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine
CID 141407720
N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide
CID 7468820
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 119049218
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 73389456
N-(3,5-dichloro-2-pyridinyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylpropanamide
CID 16570594

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (CID 73389050) is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1(C)C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?
The InChIKey is PXPOLOUTTVTSFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27ClFN5OS/c1-17(19-5-4-6-20(28)13-19)32-26(35)34-12-11-33(15-27(34,2)3)25-24-22(30-16-31-25)14-23(36-24)18-7-9-21(29)10-8-18/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,35)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 524.07 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 73389050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).