5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide

C28H33FN6O2S — CID 155538999

IUPAC5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCCC2)s1
InChIInChI=1S/C28H33FN6O2S/c1-17-15-35(16-18(2)31-17)28-30-14-21(29)26(34-28)32-20-9-10-22(23(13-20)37-3)33-27(36)25-12-11-24(38-25)19-7-5-4-6-8-19/h7,9-14,17-18,31H,4-6,8,15-16H2,1-3H3,(H,33,36)(H,30,32,34)/t17-,18+
InChIKeyOHERWAQRPFVCIV-HDICACEKSA-N
MW536.68 g/mol
LogP5.83
Rot. Bonds7

About 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide

5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 155538999) has the molecular formula C28H33FN6O2S and a molecular weight of 536.68 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
PubChem CID155538999
Molecular FormulaC28H33FN6O2S
Molecular Weight536.68 g/mol
Exact Mass536.24
IUPAC Name5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCCC2)s1
InChIInChI=1S/C28H33FN6O2S/c1-17-15-35(16-18(2)31-17)28-30-14-21(29)26(34-28)32-20-9-10-22(23(13-20)37-3)33-27(36)25-12-11-24(38-25)19-7-5-4-6-8-19/h7,9-14,17-18,31H,4-6,8,15-16H2,1-3H3,(H,33,36)(H,30,32,34)/t17-,18+
InChIKeyOHERWAQRPFVCIV-HDICACEKSA-N
XLogP5.83
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide (CID 155538999) is 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide is COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCCC2)s1.
What is the InChIKey of 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is OHERWAQRPFVCIV-HDICACEKSA-N. The full InChI is InChI=1S/C28H33FN6O2S/c1-17-15-35(16-18(2)31-17)28-30-14-21(29)26(34-28)32-20-9-10-22(23(13-20)37-3)33-27(36)25-12-11-24(38-25)19-7-5-4-6-8-19/h7,9-14,17-18,31H,4-6,8,15-16H2,1-3H3,(H,33,36)(H,30,32,34)/t17-,18+.
What are the key properties of 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide?
5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 155538999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).