N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide

C23H28FN5OS — CID 17437422

IUPACN-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1
InChIInChI=1S/C23H28FN5OS/c1-23(2,3)27-20(30)14-28-9-4-10-29(12-11-28)22-21-18(25-15-26-22)13-19(31-21)16-5-7-17(24)8-6-16/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,27,30)
InChIKeyXTIQQKNQAQCVEI-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.92
Rot. Bonds4

About N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide (PubChem CID 17437422) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide
PubChem CID17437422
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC NameN-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1
InChIInChI=1S/C23H28FN5OS/c1-23(2,3)27-20(30)14-28-9-4-10-29(12-11-28)22-21-18(25-15-26-22)13-19(31-21)16-5-7-17(24)8-6-16/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,27,30)
InChIKeyXTIQQKNQAQCVEI-UHFFFAOYSA-N
XLogP3.92
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-phenylthieno[3,2-d]pyrimidine
CID 44523935
N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640613
N-tert-butyl-2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 9338035
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640617
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 73389050
N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide
CID 7468820
2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 166352496
N-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 47130003
N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843472
6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 24607009
N-tert-butyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 51199670
N-ethyl-2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide
CID 133418675

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide (CID 17437422) is N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is XTIQQKNQAQCVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-23(2,3)27-20(30)14-28-9-4-10-29(12-11-28)22-21-18(25-15-26-22)13-19(31-21)16-5-7-17(24)8-6-16/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,27,30).
What are the key properties of N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 441.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 17437422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).