(3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one

C25H29N7OS — CID 146704552

IUPAC(3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one
SMILESCN(C)C[C@@H](CC(=O)N1Cc2c(Nc3ncnc4sccc34)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C25H29N7OS/c1-25(2)21-19(23(30-29-21)28-22-18-10-11-34-24(18)27-15-26-22)14-32(25)20(33)12-17(13-31(3)4)16-8-6-5-7-9-16/h5-11,15,17H,12-14H2,1-4H3,(H2,26,27,28,29,30)/t17-/m1/s1
InChIKeyQXDGSNYMCBGVAR-QGZVFWFLSA-N
MW475.62 g/mol
LogP4.47
Rot. Bonds7

About (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one

(3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one (PubChem CID 146704552) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one
PubChem CID146704552
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name(3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one
SMILESCN(C)C[C@@H](CC(=O)N1Cc2c(Nc3ncnc4sccc34)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C25H29N7OS/c1-25(2)21-19(23(30-29-21)28-22-18-10-11-34-24(18)27-15-26-22)14-32(25)20(33)12-17(13-31(3)4)16-8-6-5-7-9-16/h5-11,15,17H,12-14H2,1-4H3,(H2,26,27,28,29,30)/t17-/m1/s1
InChIKeyQXDGSNYMCBGVAR-QGZVFWFLSA-N
XLogP4.47
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one with MolForge

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Related Compounds

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11662430
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 124672956
[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane
CID 87536142
3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015722
4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747
3-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474188
3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 164942105
[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015627
N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide
CID 58015675
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(propanoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 177379228
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-phenylcyclopropanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941798
[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-phenylcyclopropanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941801

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one?
The IUPAC name of (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one (CID 146704552) is (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one is CN(C)C[C@@H](CC(=O)N1Cc2c(Nc3ncnc4sccc34)n[nH]c2C1(C)C)c1ccccc1.
What is the InChIKey of (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one?
The InChIKey is QXDGSNYMCBGVAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-25(2)21-19(23(30-29-21)28-22-18-10-11-34-24(18)27-15-26-22)14-32(25)20(33)12-17(13-31(3)4)16-8-6-5-7-9-16/h5-11,15,17H,12-14H2,1-4H3,(H2,26,27,28,29,30)/t17-/m1/s1.
What are the key properties of (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one?
(3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one has a molecular weight of 475.62 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(dimethylamino)-1-[6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 146704552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).