(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one

C30H38FN5O3S — CID 69035306

IUPAC(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NCC(C)C)CC[C@@H]2N2CC[C@H](Nc3ncnc4ccc(F)cc34)C2=O)cc1
InChIInChI=1S/C30H38FN5O3S/c1-19(2)16-32-23-7-11-28(21(14-23)17-40(38,39)24-8-4-20(3)5-9-24)36-13-12-27(30(36)37)35-29-25-15-22(31)6-10-26(25)33-18-34-29/h4-6,8-10,15,18-19,21,23,27-28,32H,7,11-14,16-17H2,1-3H3,(H,33,34,35)/t21-,23+,27-,28-/m0/s1
InChIKeyKGWNVKZMUJJQNN-HNEOCMPFSA-N
MW567.73 g/mol
LogP4.35
Rot. Bonds9

About (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one

(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one (PubChem CID 69035306) has the molecular formula C30H38FN5O3S and a molecular weight of 567.73 g/mol. Its IUPAC name is (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one
PubChem CID69035306
Molecular FormulaC30H38FN5O3S
Molecular Weight567.73 g/mol
Exact Mass567.27
IUPAC Name(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NCC(C)C)CC[C@@H]2N2CC[C@H](Nc3ncnc4ccc(F)cc34)C2=O)cc1
InChIInChI=1S/C30H38FN5O3S/c1-19(2)16-32-23-7-11-28(21(14-23)17-40(38,39)24-8-4-20(3)5-9-24)36-13-12-27(30(36)37)35-29-25-15-22(31)6-10-26(25)33-18-34-29/h4-6,8-10,15,18-19,21,23,27-28,32H,7,11-14,16-17H2,1-3H3,(H,33,34,35)/t21-,23+,27-,28-/m0/s1
InChIKeyKGWNVKZMUJJQNN-HNEOCMPFSA-N
XLogP4.35
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one (CID 69035306) is (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one is Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NCC(C)C)CC[C@@H]2N2CC[C@H](Nc3ncnc4ccc(F)cc34)C2=O)cc1.
What is the InChIKey of (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one?
The InChIKey is KGWNVKZMUJJQNN-HNEOCMPFSA-N. The full InChI is InChI=1S/C30H38FN5O3S/c1-19(2)16-32-23-7-11-28(21(14-23)17-40(38,39)24-8-4-20(3)5-9-24)36-13-12-27(30(36)37)35-29-25-15-22(31)6-10-26(25)33-18-34-29/h4-6,8-10,15,18-19,21,23,27-28,32H,7,11-14,16-17H2,1-3H3,(H,33,34,35)/t21-,23+,27-,28-/m0/s1.
What are the key properties of (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one?
(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one has a molecular weight of 567.73 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropylamino)cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 69035306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).