N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide

C21H18ClFN6O2S — CID 170563487

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cnc(Nc2ccnn2C)nc1-c1csc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H18ClFN6O2S/c1-29-18(5-6-26-29)27-21-25-10-16(31-2)19(28-21)13-8-17(32-11-13)20(30)24-9-12-3-4-15(23)14(22)7-12/h3-8,10-11H,9H2,1-2H3,(H,24,30)(H,25,27,28)
InChIKeyKLARTMKFRQTEQW-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.41
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 170563487) has the molecular formula C21H18ClFN6O2S and a molecular weight of 472.93 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID170563487
Molecular FormulaC21H18ClFN6O2S
Molecular Weight472.93 g/mol
Exact Mass472.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cnc(Nc2ccnn2C)nc1-c1csc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H18ClFN6O2S/c1-29-18(5-6-26-29)27-21-25-10-16(31-2)19(28-21)13-8-17(32-11-13)20(30)24-9-12-3-4-15(23)14(22)7-12/h3-8,10-11H,9H2,1-2H3,(H,24,30)(H,25,27,28)
InChIKeyKLARTMKFRQTEQW-UHFFFAOYSA-N
XLogP4.41
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 170563487) is N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cnc(Nc2ccnn2C)nc1-c1csc(C(=O)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is KLARTMKFRQTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2S/c1-29-18(5-6-26-29)27-21-25-10-16(31-2)19(28-21)13-8-17(32-11-13)20(30)24-9-12-3-4-15(23)14(22)7-12/h3-8,10-11H,9H2,1-2H3,(H,24,30)(H,25,27,28).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 170563487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).