5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide

C28H28FN5O3S — CID 59777031

IUPAC5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CN5CCOCC5)c4)ncc3F)s2)c1
InChIInChI=1S/C28H28FN5O3S/c1-36-22-7-3-4-19(15-22)16-30-27(35)25-9-8-24(38-25)26-23(29)17-31-28(33-26)32-21-6-2-5-20(14-21)18-34-10-12-37-13-11-34/h2-9,14-15,17H,10-13,16,18H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyZFHBEVAMPJPOQA-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.86
Rot. Bonds9

About 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide

5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 59777031) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID59777031
Molecular FormulaC28H28FN5O3S
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CN5CCOCC5)c4)ncc3F)s2)c1
InChIInChI=1S/C28H28FN5O3S/c1-36-22-7-3-4-19(15-22)16-30-27(35)25-9-8-24(38-25)26-23(29)17-31-28(33-26)32-21-6-2-5-20(14-21)18-34-10-12-37-13-11-34/h2-9,14-15,17H,10-13,16,18H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyZFHBEVAMPJPOQA-UHFFFAOYSA-N
XLogP4.86
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Pyrido[2,3-d]pyrimidin-7-one deriv. 29
CID 5328642
2-[4-(1-Methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747733
2-[5-Fluoro-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(2-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 89823761
2-(Ethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one
CID 3232773
8-[(3-Methoxyphenyl)methyl]-2-morpholin-4-yl-6-thiophen-2-ylpteridin-7-one
CID 3233126
2-Anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233141
8-[(3-Methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
CID 3234562
N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 44525942
N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 127048450
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(piperidin-4-ylmethyl)benzamide
CID 162663662
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[[(3R)-piperidin-3-yl]methyl]benzamide
CID 162663846
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 162666035

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 59777031) is 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CN5CCOCC5)c4)ncc3F)s2)c1.
What is the InChIKey of 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is ZFHBEVAMPJPOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-36-22-7-3-4-19(15-22)16-30-27(35)25-9-8-24(38-25)26-23(29)17-31-28(33-26)32-21-6-2-5-20(14-21)18-34-10-12-37-13-11-34/h2-9,14-15,17H,10-13,16,18H2,1H3,(H,30,35)(H,31,32,33).
What are the key properties of 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).