(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one

C25H36ClN5O — CID 68767078

IUPAC(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
SMILESCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(Cl)cc23)C1=O
InChIInChI=1S/C25H36ClN5O/c1-5-6-17-13-19(30(4)16(2)3)8-10-23(17)31-12-11-22(25(31)32)29-24-20-14-18(26)7-9-21(20)27-15-28-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,27,28,29)/t17-,19-,22+,23+/m1/s1
InChIKeyDEXJQUDODNDJEZ-GNRVTEMESA-N
MW458.05 g/mol
LogP4.97
Rot. Bonds7

About (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one

(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one (PubChem CID 68767078) has the molecular formula C25H36ClN5O and a molecular weight of 458.05 g/mol. Its IUPAC name is (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
PubChem CID68767078
Molecular FormulaC25H36ClN5O
Molecular Weight458.05 g/mol
Exact Mass457.26
IUPAC Name(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
SMILESCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(Cl)cc23)C1=O
InChIInChI=1S/C25H36ClN5O/c1-5-6-17-13-19(30(4)16(2)3)8-10-23(17)31-12-11-22(25(31)32)29-24-20-14-18(26)7-9-21(20)27-15-28-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,27,28,29)/t17-,19-,22+,23+/m1/s1
InChIKeyDEXJQUDODNDJEZ-GNRVTEMESA-N
XLogP4.97
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.05
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one (CID 68767078) is (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one is CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(Cl)cc23)C1=O.
What is the InChIKey of (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?
The InChIKey is DEXJQUDODNDJEZ-GNRVTEMESA-N. The full InChI is InChI=1S/C25H36ClN5O/c1-5-6-17-13-19(30(4)16(2)3)8-10-23(17)31-12-11-22(25(31)32)29-24-20-14-18(26)7-9-21(20)27-15-28-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,27,28,29)/t17-,19-,22+,23+/m1/s1.
What are the key properties of (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?
(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one has a molecular weight of 458.05 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68767078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).