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

C30H38FN5O3S — CID 69035296

IUPAC(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CC[C@H](Nc3ncnc4ccc(F)cc34)C2=O)cc1
InChIInChI=1S/C30H38FN5O3S/c1-19(2)35(4)23-8-12-28(21(15-23)17-40(38,39)24-9-5-20(3)6-10-24)36-14-13-27(30(36)37)34-29-25-16-22(31)7-11-26(25)32-18-33-29/h5-7,9-11,16,18-19,21,23,27-28H,8,12-15,17H2,1-4H3,(H,32,33,34)/t21-,23+,27-,28-/m0/s1
InChIKeyMIMSCWKLGLPHHO-HNEOCMPFSA-N
MW567.73 g/mol
LogP4.44
Rot. Bonds8

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

(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (PubChem CID 69035296) 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-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
PubChem CID69035296
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-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CC[C@H](Nc3ncnc4ccc(F)cc34)C2=O)cc1
InChIInChI=1S/C30H38FN5O3S/c1-19(2)35(4)23-8-12-28(21(15-23)17-40(38,39)24-9-5-20(3)6-10-24)36-14-13-27(30(36)37)34-29-25-16-22(31)7-11-26(25)32-18-33-29/h5-7,9-11,16,18-19,21,23,27-28H,8,12-15,17H2,1-4H3,(H,32,33,34)/t21-,23+,27-,28-/m0/s1
InChIKeyMIMSCWKLGLPHHO-HNEOCMPFSA-N
XLogP4.44
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (CID 69035296) is (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]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-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one is Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(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-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The InChIKey is MIMSCWKLGLPHHO-HNEOCMPFSA-N. The full InChI is InChI=1S/C30H38FN5O3S/c1-19(2)35(4)23-8-12-28(21(15-23)17-40(38,39)24-9-5-20(3)6-10-24)36-14-13-27(30(36)37)34-29-25-16-22(31)7-11-26(25)32-18-33-29/h5-7,9-11,16,18-19,21,23,27-28H,8,12-15,17H2,1-4H3,(H,32,33,34)/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-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
(3S)-3-[(6-fluoroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one has a molecular weight of 567.73 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 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-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 69035296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).