N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C26H29F2N7O2S — CID 140640620

IUPACN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)N[C@@H](C)c4cccc(OC(F)F)c4)C(C)C3)c2s1
InChIInChI=1S/C26H29F2N7O2S/c1-15-12-34(24-23-21(29-14-30-24)11-22(38-23)20-13-33(4)32-17(20)3)8-9-35(15)26(36)31-16(2)18-6-5-7-19(10-18)37-25(27)28/h5-7,10-11,13-16,25H,8-9,12H2,1-4H3,(H,31,36)/t15?,16-/m0/s1
InChIKeyYBXXQJMZAYPNCH-LYKKTTPLSA-N
MW541.63 g/mol
LogP4.98
Rot. Bonds6

About N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 140640620) has the molecular formula C26H29F2N7O2S and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID140640620
Molecular FormulaC26H29F2N7O2S
Molecular Weight541.63 g/mol
Exact Mass541.21
IUPAC NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)N[C@@H](C)c4cccc(OC(F)F)c4)C(C)C3)c2s1
InChIInChI=1S/C26H29F2N7O2S/c1-15-12-34(24-23-21(29-14-30-24)11-22(38-23)20-13-33(4)32-17(20)3)8-9-35(15)26(36)31-16(2)18-6-5-7-19(10-18)37-25(27)28/h5-7,10-11,13-16,25H,8-9,12H2,1-4H3,(H,31,36)/t15?,16-/m0/s1
InChIKeyYBXXQJMZAYPNCH-LYKKTTPLSA-N
XLogP4.98
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640617
(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide
CID 73388807
N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640613
(2R)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 155749520
(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 166049471
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-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 166049417
6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine
CID 141407720
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 73389050
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 90114426
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 90114583
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 140640620) is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is Cc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)N[C@@H](C)c4cccc(OC(F)F)c4)C(C)C3)c2s1.
What is the InChIKey of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is YBXXQJMZAYPNCH-LYKKTTPLSA-N. The full InChI is InChI=1S/C26H29F2N7O2S/c1-15-12-34(24-23-21(29-14-30-24)11-22(38-23)20-13-33(4)32-17(20)3)8-9-35(15)26(36)31-16(2)18-6-5-7-19(10-18)37-25(27)28/h5-7,10-11,13-16,25H,8-9,12H2,1-4H3,(H,31,36)/t15?,16-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 140640620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).