methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate

C29H33N5O4S — CID 59362894

IUPACmethyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)nc4c3CCC4)cc2)CCC1
InChIInChI=1S/C29H33N5O4S/c1-38-27(35)29(16-5-17-29)20-8-10-21(11-9-20)30-26-24-6-4-7-25(24)32-28(33-26)31-22-12-14-23(15-13-22)39(36,37)34-18-2-3-19-34/h8-15H,2-7,16-19H2,1H3,(H2,30,31,32,33)
InChIKeyRGQLEQIZYKBDQD-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.83
Rot. Bonds8

About methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate

methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 59362894) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate
PubChem CID59362894
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Namemethyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)nc4c3CCC4)cc2)CCC1
InChIInChI=1S/C29H33N5O4S/c1-38-27(35)29(16-5-17-29)20-8-10-21(11-9-20)30-26-24-6-4-7-25(24)32-28(33-26)31-22-12-14-23(15-13-22)39(36,37)34-18-2-3-19-34/h8-15H,2-7,16-19H2,1H3,(H2,30,31,32,33)
InChIKeyRGQLEQIZYKBDQD-UHFFFAOYSA-N
XLogP4.83
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 108807916
N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 16953467
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736256
4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133472715
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-phenylcyclobutane-1-carboxamide
CID 24668842
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate
CID 55561591
methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate
CID 55560788
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate (CID 59362894) is methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(Nc3nc(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)nc4c3CCC4)cc2)CCC1.
What is the InChIKey of methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is RGQLEQIZYKBDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-38-27(35)29(16-5-17-29)20-8-10-21(11-9-20)30-26-24-6-4-7-25(24)32-28(33-26)31-22-12-14-23(15-13-22)39(36,37)34-18-2-3-19-34/h8-15H,2-7,16-19H2,1H3,(H2,30,31,32,33).
What are the key properties of methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate?
methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 59362894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).