N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide

C24H21ClFN5O2S — CID 66757733

IUPACN-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide
SMILESNc1nc(N2CCC(NC(=O)COc3ccc(Cl)cc3)C2)c2cc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C24H21ClFN5O2S/c25-15-3-7-18(8-4-15)33-13-21(32)28-17-9-10-31(12-17)22-19-11-20(14-1-5-16(26)6-2-14)34-23(19)30-24(27)29-22/h1-8,11,17H,9-10,12-13H2,(H,28,32)(H2,27,29,30)
InChIKeyRTUCLZBCPNWBHS-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.51
Rot. Bonds6

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

N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide (PubChem CID 66757733) has the molecular formula C24H21ClFN5O2S and a molecular weight of 497.98 g/mol. Its IUPAC name is N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide
PubChem CID66757733
Molecular FormulaC24H21ClFN5O2S
Molecular Weight497.98 g/mol
Exact Mass497.11
IUPAC NameN-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide
SMILESNc1nc(N2CCC(NC(=O)COc3ccc(Cl)cc3)C2)c2cc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C24H21ClFN5O2S/c25-15-3-7-18(8-4-15)33-13-21(32)28-17-9-10-31(12-17)22-19-11-20(14-1-5-16(26)6-2-14)34-23(19)30-24(27)29-22/h1-8,11,17H,9-10,12-13H2,(H,28,32)(H2,27,29,30)
InChIKeyRTUCLZBCPNWBHS-UHFFFAOYSA-N
XLogP4.51
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(3R)-1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-[4-[6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-2-yl]piperazin-1-yl]amino]-4-chlorobenzamide
CID 67134810
2-(4-chlorophenoxy)-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]acetamide
CID 99741177
2-(4-chlorophenoxy)-1-[4-[6-(4-fluorophenyl)-2-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidine-2-carboxylate
CID 87282557
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
2-(4-chlorophenoxy)-N-[4-[[2-(3,5-difluorophenoxy)acetyl]amino]cyclohexyl]acetamide
CID 121260487
4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 56942033
N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-2-(4-fluorophenoxy)acetamide
CID 90633747
4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylic acid
CID 68885629
2-naphthalen-2-yloxy-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 121142759
1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46916759
2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide (CID 66757733) is N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide is Nc1nc(N2CCC(NC(=O)COc3ccc(Cl)cc3)C2)c2cc(-c3ccc(F)cc3)sc2n1.
What is the InChIKey of N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is RTUCLZBCPNWBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2S/c25-15-3-7-18(8-4-15)33-13-21(32)28-17-9-10-31(12-17)22-19-11-20(14-1-5-16(26)6-2-14)34-23(19)30-24(27)29-22/h1-8,11,17H,9-10,12-13H2,(H,28,32)(H2,27,29,30).
What are the key properties of N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide?
N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 497.98 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 66757733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).