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

C25H39N7O — CID 68765883

IUPAC(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one
SMILESCCC[C@@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C25H39N7O/c1-7-8-16-13-17(31(5)6)9-10-20(16)32-12-11-18(23(32)33)29-22-21-19(27-15-28-22)14-26-24(30-21)25(2,3)4/h14-18,20H,7-13H2,1-6H3,(H,27,28,29)/t16-,17-,18+,20+/m1/s1
InChIKeyHJSKAGLDLFHIGB-XSYGEPLQSA-N
MW453.64 g/mol
LogP3.63
Rot. Bonds6

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

(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one (PubChem CID 68765883) has the molecular formula C25H39N7O and a molecular weight of 453.64 g/mol. Its IUPAC name is (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one
PubChem CID68765883
Molecular FormulaC25H39N7O
Molecular Weight453.64 g/mol
Exact Mass453.32
IUPAC Name(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one
SMILESCCC[C@@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O
InChIInChI=1S/C25H39N7O/c1-7-8-16-13-17(31(5)6)9-10-20(16)32-12-11-18(23(32)33)29-22-21-19(27-15-28-22)14-26-24(30-21)25(2,3)4/h14-18,20H,7-13H2,1-6H3,(H,27,28,29)/t16-,17-,18+,20+/m1/s1
InChIKeyHJSKAGLDLFHIGB-XSYGEPLQSA-N
XLogP3.63
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one (CID 68765883) is (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-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,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one is CCC[C@@H]1C[C@H](N(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,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one?
The InChIKey is HJSKAGLDLFHIGB-XSYGEPLQSA-N. The full InChI is InChI=1S/C25H39N7O/c1-7-8-16-13-17(31(5)6)9-10-20(16)32-12-11-18(23(32)33)29-22-21-19(27-15-28-22)14-26-24(30-21)25(2,3)4/h14-18,20H,7-13H2,1-6H3,(H,27,28,29)/t16-,17-,18+,20+/m1/s1.
What are the key properties of (3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one?
(3S)-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one has a molecular weight of 453.64 g/mol, XLogP of 3.63, 6 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,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68765883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).