6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C23H23N7OS — CID 59474146

IUPAC6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3ncnc4sccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C23H23N7OS/c1-23(2)18-16(20(29-28-18)27-19-14-8-9-32-21(14)25-12-24-19)11-30(23)22(31)26-17-10-15(17)13-6-4-3-5-7-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,26,31)(H2,24,25,27,28,29)/t15-,17+/m0/s1
InChIKeyAUEJJEQMGQCKCW-DOTOQJQBSA-N
MW445.55 g/mol
LogP4.47
Rot. Bonds4

About 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474146) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID59474146
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC Name6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3ncnc4sccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C23H23N7OS/c1-23(2)18-16(20(29-28-18)27-19-14-8-9-32-21(14)25-12-24-19)11-30(23)22(31)26-17-10-15(17)13-6-4-3-5-7-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,26,31)(H2,24,25,27,28,29)/t15-,17+/m0/s1
InChIKeyAUEJJEQMGQCKCW-DOTOQJQBSA-N
XLogP4.47
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide with MolForge

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Related Compounds

PF-3758309
CID 25227462
1-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(thiophen-2-ylmethyl)urea
CID 137639132
N-[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 90461900
6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11518239
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11591033
[(2S)-2-benzyl-4-methylpiperazin-1-yl]-[3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 11599092
3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11605933
6,6-dimethyl-3-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11705247
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474142
6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474160
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 59474187
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474191

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474146) is 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC1(C)c2[nH]nc(Nc3ncnc4sccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is AUEJJEQMGQCKCW-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-23(2)18-16(20(29-28-18)27-19-14-8-9-32-21(14)25-12-24-19)11-30(23)22(31)26-17-10-15(17)13-6-4-3-5-7-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,26,31)(H2,24,25,27,28,29)/t15-,17+/m0/s1.
What are the key properties of 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 59474146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).