[(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid

C25H31ClFN5O3S — CID 67460833

IUPAC[(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid
SMILESC[C@H]1SCc2ncnc(N3CCN(C(=O)C(NC(=O)O)[C@@H](c4ccc(Cl)c(F)c4)C(C)(C)C)CC3)c21
InChIInChI=1S/C25H31ClFN5O3S/c1-14-19-18(12-36-14)28-13-29-22(19)31-7-9-32(10-8-31)23(33)21(30-24(34)35)20(25(2,3)4)15-5-6-16(26)17(27)11-15/h5-6,11,13-14,20-21,30H,7-10,12H2,1-4H3,(H,34,35)/t14-,20-,21?/m1/s1
InChIKeyAXCHBIAFUZLPQX-ACMLIMKMSA-N
MW536.07 g/mol
LogP4.69
Rot. Bonds5

About [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid

[(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid (PubChem CID 67460833) has the molecular formula C25H31ClFN5O3S and a molecular weight of 536.07 g/mol. Its IUPAC name is [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid
PubChem CID67460833
Molecular FormulaC25H31ClFN5O3S
Molecular Weight536.07 g/mol
Exact Mass535.18
IUPAC Name[(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid
SMILESC[C@H]1SCc2ncnc(N3CCN(C(=O)C(NC(=O)O)[C@@H](c4ccc(Cl)c(F)c4)C(C)(C)C)CC3)c21
InChIInChI=1S/C25H31ClFN5O3S/c1-14-19-18(12-36-14)28-13-29-22(19)31-7-9-32(10-8-31)23(33)21(30-24(34)35)20(25(2,3)4)15-5-6-16(26)17(27)11-15/h5-6,11,13-14,20-21,30H,7-10,12H2,1-4H3,(H,34,35)/t14-,20-,21?/m1/s1
InChIKeyAXCHBIAFUZLPQX-ACMLIMKMSA-N
XLogP4.69
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.07
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24950911
2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 154459061
tert-butyl N-[1-[1-(4-chlorophenyl)-2-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]carbamate
CID 67457668
(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
CID 89309949
[2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
CID 67457794
tert-butyl-[3-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 67457671
3-amino-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 66618190
(2S)-3-amino-2-(4-chloro-3-fluorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67381447
(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 158821695
2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67338616
(5S)-5-methyl-4-(4-methylpiperazin-1-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
CID 71142946
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24951226

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid (CID 67460833) is [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid is C[C@H]1SCc2ncnc(N3CCN(C(=O)C(NC(=O)O)[C@@H](c4ccc(Cl)c(F)c4)C(C)(C)C)CC3)c21.
What is the InChIKey of [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid?
The InChIKey is AXCHBIAFUZLPQX-ACMLIMKMSA-N. The full InChI is InChI=1S/C25H31ClFN5O3S/c1-14-19-18(12-36-14)28-13-29-22(19)31-7-9-32(10-8-31)23(33)21(30-24(34)35)20(25(2,3)4)15-5-6-16(26)17(27)11-15/h5-6,11,13-14,20-21,30H,7-10,12H2,1-4H3,(H,34,35)/t14-,20-,21?/m1/s1.
What are the key properties of [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid?
[(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 536.07 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 67460833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).