5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C25H28FN5O3S — CID 25125153

IUPAC5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCN(C)C(=O)C4)n3)s2)c(F)c1
InChIInChI=1S/C25H28FN5O3S/c1-15(14-32)16-6-7-18(20(26)10-16)21-11-19(24(27)34)25(35-21)29-22-5-3-4-17(28-22)12-31-9-8-30(2)23(33)13-31/h3-7,10-11,15,32H,8-9,12-14H2,1-2H3,(H2,27,34)(H,28,29)
InChIKeyBFDIYMNMQRRUDB-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.16
Rot. Bonds8

About 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25125153) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25125153
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCN(C)C(=O)C4)n3)s2)c(F)c1
InChIInChI=1S/C25H28FN5O3S/c1-15(14-32)16-6-7-18(20(26)10-16)21-11-19(24(27)34)25(35-21)29-22-5-3-4-17(28-22)12-31-9-8-30(2)23(33)13-31/h3-7,10-11,15,32H,8-9,12-14H2,1-2H3,(H2,27,34)(H,28,29)
InChIKeyBFDIYMNMQRRUDB-UHFFFAOYSA-N
XLogP3.16
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25125153) is 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCN(C)C(=O)C4)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is BFDIYMNMQRRUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-15(14-32)16-6-7-18(20(26)10-16)21-11-19(24(27)34)25(35-21)29-22-5-3-4-17(28-22)12-31-9-8-30(2)23(33)13-31/h3-7,10-11,15,32H,8-9,12-14H2,1-2H3,(H2,27,34)(H,28,29).
What are the key properties of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25125153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).