N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

C24H18ClFN6OS — CID 164613335

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc(F)c(Cl)c5)cc4)c3s2)cn1
InChIInChI=1S/C24H18ClFN6OS/c1-32-12-15(11-29-32)21-10-20-23(34-21)24(28-13-27-20)31-16-4-2-14(3-5-16)8-22(33)30-17-6-7-19(26)18(25)9-17/h2-7,9-13H,8H2,1H3,(H,30,33)(H,27,28,31)
InChIKeyFHTWGUIWTWSBQU-UHFFFAOYSA-N
MW492.97 g/mol
LogP5.81
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 164613335) has the molecular formula C24H18ClFN6OS and a molecular weight of 492.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID164613335
Molecular FormulaC24H18ClFN6OS
Molecular Weight492.97 g/mol
Exact Mass492.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc(F)c(Cl)c5)cc4)c3s2)cn1
InChIInChI=1S/C24H18ClFN6OS/c1-32-12-15(11-29-32)21-10-20-23(34-21)24(28-13-27-20)31-16-4-2-14(3-5-16)8-22(33)30-17-6-7-19(26)18(25)9-17/h2-7,9-13H,8H2,1H3,(H,30,33)(H,27,28,31)
InChIKeyFHTWGUIWTWSBQU-UHFFFAOYSA-N
XLogP5.81
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.97
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 164613335) is N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc(F)c(Cl)c5)cc4)c3s2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is FHTWGUIWTWSBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6OS/c1-32-12-15(11-29-32)21-10-20-23(34-21)24(28-13-27-20)31-16-4-2-14(3-5-16)8-22(33)30-17-6-7-19(26)18(25)9-17/h2-7,9-13H,8H2,1H3,(H,30,33)(H,27,28,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 492.97 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 164613335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).