1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea

C24H21ClN6O2S — CID 59647341

IUPAC1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)c2c1N
InChIInChI=1S/C24H21ClN6O2S/c1-12(32)21-19(26)18-20(30-23(27-15-9-10-15)31-22(18)34-21)13-3-2-4-17(11-13)29-24(33)28-16-7-5-14(25)6-8-16/h2-8,11,15H,9-10,26H2,1H3,(H,27,30,31)(H2,28,29,33)
InChIKeyXXRMKMKCYPTKRZ-UHFFFAOYSA-N
MW492.99 g/mol
LogP6.01
Rot. Bonds6

About 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea

1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea (PubChem CID 59647341) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea
PubChem CID59647341
Molecular FormulaC24H21ClN6O2S
Molecular Weight492.99 g/mol
Exact Mass492.11
IUPAC Name1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)c2c1N
InChIInChI=1S/C24H21ClN6O2S/c1-12(32)21-19(26)18-20(30-23(27-15-9-10-15)31-22(18)34-21)13-3-2-4-17(11-13)29-24(33)28-16-7-5-14(25)6-8-16/h2-8,11,15H,9-10,26H2,1H3,(H,27,30,31)(H2,28,29,33)
InChIKeyXXRMKMKCYPTKRZ-UHFFFAOYSA-N
XLogP6.01
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-amino-4-(3-chlorophenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647302
5-amino-4-(4-chlorophenyl)-2-(cyclopropylamino)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24739451
1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647299
1-[5-amino-4-(3H-benzimidazol-5-yl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647373
1-[5-amino-4-(3-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]propan-1-one;1-[5-amino-2-(cyclopropylamino)-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]propan-1-one;1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)-7H-cyclopenta[d]pyrimidin-6-yl]propan-1-one
CID 91469059
1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647364
1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3R)-oxolan-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone;1-[5-amino-4-(3,4-dichlorophenyl)-2-[[(3S)-oxolan-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 162116981
[5-amino-2-(cyclopropylamino)-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 24739128
5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24738982
5-amino-4-(3,4-dichlorophenyl)-2-(oxolan-3-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 71131626
2-acetyl-5-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 90984701
3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
CID 59647340

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea (CID 59647341) is 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea is CC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)c2c1N.
What is the InChIKey of 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is XXRMKMKCYPTKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c1-12(32)21-19(26)18-20(30-23(27-15-9-10-15)31-22(18)34-21)13-3-2-4-17(11-13)29-24(33)28-16-7-5-14(25)6-8-16/h2-8,11,15H,9-10,26H2,1H3,(H,27,30,31)(H2,28,29,33).
What are the key properties of 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea?
1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 492.99 g/mol, XLogP of 6.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 59647341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).