N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C27H23F3N4O2S — CID 73389139

IUPACN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC[C@H](NC(=O)N1CC=C(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C27H23F3N4O2S/c1-16(19-3-2-4-21(13-19)36-26(29)30)33-27(35)34-11-9-18(10-12-34)24-25-22(31-15-32-24)14-23(37-25)17-5-7-20(28)8-6-17/h2-9,13-16,26H,10-12H2,1H3,(H,33,35)/t16-/m0/s1
InChIKeyCVCKZYDCTFTAEJ-INIZCTEOSA-N
MW524.57 g/mol
LogP6.66
Rot. Bonds6

About N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 73389139) has the molecular formula C27H23F3N4O2S and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID73389139
Molecular FormulaC27H23F3N4O2S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC[C@H](NC(=O)N1CC=C(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C27H23F3N4O2S/c1-16(19-3-2-4-21(13-19)36-26(29)30)33-27(35)34-11-9-18(10-12-34)24-25-22(31-15-32-24)14-23(37-25)17-5-7-20(28)8-6-17/h2-9,13-16,26H,10-12H2,1H3,(H,33,35)/t16-/m0/s1
InChIKeyCVCKZYDCTFTAEJ-INIZCTEOSA-N
XLogP6.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-[2-(4-{[(3-phenoxyphenyl)methyl]amino}thieno[3,2-d]pyrimidin-6-yl)ethynyl]pyrrolidin-3-yl morpholine-4-carboxylate
CID 25263253
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164615715
N*2*-(4-Methoxy-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 10474673
4-(5-(Amino(3-methoxyphenyl)methyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878503
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 71525653
(3R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 117653382
6-(4-fluoro-2-methoxyphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 117803651
4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2808489
6-(4-Methoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 16385551
N-[4-(4-methoxy-2-methylphenyl)thieno[3,2-d]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 49786859
Allyl-[4-(m-anisylamino)-6-phenyl-thieno[3,2-d]pyrimidin-2-yl]amine
CID 49789494
N-[(4-fluorophenyl)methyl]-1-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)-6-oxopyridine-3-carboxamide
CID 71493896

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 73389139) is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is C[C@H](NC(=O)N1CC=C(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is CVCKZYDCTFTAEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23F3N4O2S/c1-16(19-3-2-4-21(13-19)36-26(29)30)33-27(35)34-11-9-18(10-12-34)24-25-22(31-15-32-24)14-23(37-25)17-5-7-20(28)8-6-17/h2-9,13-16,26H,10-12H2,1H3,(H,33,35)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 73389139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).