N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide

C28H26N6O2S — CID 138592812

IUPACN-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
SMILESO=C(COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3sccc3n2)c1)NC1CCCC1
InChIInChI=1S/C28H26N6O2S/c35-25(31-21-5-1-2-6-21)17-36-23-7-3-4-19(14-23)27-33-24-12-13-37-26(24)28(34-27)32-22-10-8-18(9-11-22)20-15-29-30-16-20/h3-4,7-16,21H,1-2,5-6,17H2,(H,29,30)(H,31,35)(H,32,33,34)
InChIKeyWRBFAJNYSGCTRP-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.93
Rot. Bonds8

About N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide

N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide (PubChem CID 138592812) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
PubChem CID138592812
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC NameN-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
SMILESO=C(COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3sccc3n2)c1)NC1CCCC1
InChIInChI=1S/C28H26N6O2S/c35-25(31-21-5-1-2-6-21)17-36-23-7-3-4-19(14-23)27-33-24-12-13-37-26(24)28(34-27)32-22-10-8-18(9-11-22)20-15-29-30-16-20/h3-4,7-16,21H,1-2,5-6,17H2,(H,29,30)(H,31,35)(H,32,33,34)
InChIKeyWRBFAJNYSGCTRP-UHFFFAOYSA-N
XLogP5.93
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?
The IUPAC name of N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide (CID 138592812) is N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?
The canonical SMILES for N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide is O=C(COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3sccc3n2)c1)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?
The InChIKey is WRBFAJNYSGCTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S/c35-25(31-21-5-1-2-6-21)17-36-23-7-3-4-19(14-23)27-33-24-12-13-37-26(24)28(34-27)32-22-10-8-18(9-11-22)20-15-29-30-16-20/h3-4,7-16,21H,1-2,5-6,17H2,(H,29,30)(H,31,35)(H,32,33,34).
What are the key properties of N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?
N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide has a molecular weight of 510.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 138592812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).