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

C29H31FN6O3S — CID 155537417

IUPACN-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2OC)s1
InChIInChI=1S/C29H31FN6O3S/c1-17-15-36(16-18(2)32-17)29-31-14-21(30)27(35-29)33-19-9-10-22(24(13-19)39-4)34-28(37)26-12-11-25(40-26)20-7-5-6-8-23(20)38-3/h5-14,17-18,32H,15-16H2,1-4H3,(H,34,37)(H,31,33,35)/t17-,18+
InChIKeyXMZAOMNLYKBGRA-HDICACEKSA-N
MW562.67 g/mol
LogP5.54
Rot. Bonds8

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

N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide (PubChem CID 155537417) has the molecular formula C29H31FN6O3S and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide
PubChem CID155537417
Molecular FormulaC29H31FN6O3S
Molecular Weight562.67 g/mol
Exact Mass562.22
IUPAC NameN-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2OC)s1
InChIInChI=1S/C29H31FN6O3S/c1-17-15-36(16-18(2)32-17)29-31-14-21(30)27(35-29)33-19-9-10-22(24(13-19)39-4)34-28(37)26-12-11-25(40-26)20-7-5-6-8-23(20)38-3/h5-14,17-18,32H,15-16H2,1-4H3,(H,34,37)(H,31,33,35)/t17-,18+
InChIKeyXMZAOMNLYKBGRA-HDICACEKSA-N
XLogP5.54
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

CID 164621873
CID 164621873
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CID 44406634
CID 44406634
CID 155525999
CID 155525999
CID 155549001
CID 155549001
CID 156015583
CID 156015583
CID 156016870
CID 156016870
CID 162644021
CID 162644021
CID 162664897
CID 162664897
CID 162667637
CID 162667637
CID 162668438
CID 162668438
CID 162677002
CID 162677002

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide (CID 155537417) is N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide is COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2OC)s1.
What is the InChIKey of N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide?
The InChIKey is XMZAOMNLYKBGRA-HDICACEKSA-N. The full InChI is InChI=1S/C29H31FN6O3S/c1-17-15-36(16-18(2)32-17)29-31-14-21(30)27(35-29)33-19-9-10-22(24(13-19)39-4)34-28(37)26-12-11-25(40-26)20-7-5-6-8-23(20)38-3/h5-14,17-18,32H,15-16H2,1-4H3,(H,34,37)(H,31,33,35)/t17-,18+.
What are the key properties of N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide?
N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 155537417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).