(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one

C27H43N7O — CID 68770841

IUPAC(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,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](Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C27H43N7O/c1-8-9-18-14-19(33(7)17(2)3)10-11-22(18)34-13-12-20(25(34)35)31-24-23-21(29-16-30-24)15-28-26(32-23)27(4,5)6/h15-20,22H,8-14H2,1-7H3,(H,29,30,31)/t18-,19+,20-,22-/m0/s1
InChIKeyBKFMQXYHOFOCRL-IIZPIQPGSA-N
MW481.69 g/mol
LogP4.41
Rot. Bonds7

About (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one

(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one (PubChem CID 68770841) has the molecular formula C27H43N7O and a molecular weight of 481.69 g/mol. Its IUPAC name is (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
PubChem CID68770841
Molecular FormulaC27H43N7O
Molecular Weight481.69 g/mol
Exact Mass481.35
IUPAC Name(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,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](Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C27H43N7O/c1-8-9-18-14-19(33(7)17(2)3)10-11-22(18)34-13-12-20(25(34)35)31-24-23-21(29-16-30-24)15-28-26(32-23)27(4,5)6/h15-20,22H,8-14H2,1-7H3,(H,29,30,31)/t18-,19+,20-,22-/m0/s1
InChIKeyBKFMQXYHOFOCRL-IIZPIQPGSA-N
XLogP4.41
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]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-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one (CID 68770841) is (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,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](Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O.
What is the InChIKey of (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?
The InChIKey is BKFMQXYHOFOCRL-IIZPIQPGSA-N. The full InChI is InChI=1S/C27H43N7O/c1-8-9-18-14-19(33(7)17(2)3)10-11-22(18)34-13-12-20(25(34)35)31-24-23-21(29-16-30-24)15-28-26(32-23)27(4,5)6/h15-20,22H,8-14H2,1-7H3,(H,29,30,31)/t18-,19+,20-,22-/m0/s1.
What are the key properties of (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?
(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one has a molecular weight of 481.69 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68770841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).