3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C22H34FN9O — CID 130293373

IUPAC3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESC[C@H]1CN(C)C(C)(CNC(=O)N2Cc3c(Nc4nc(N(C)C)ncc4F)n[nH]c3C2(C)C)C1
InChIInChI=1S/C22H34FN9O/c1-13-8-22(4,31(7)10-13)12-25-20(33)32-11-14-16(21(32,2)3)28-29-17(14)26-18-15(23)9-24-19(27-18)30(5)6/h9,13H,8,10-12H2,1-7H3,(H,25,33)(H2,24,26,27,28,29)/t13-,22?/m1/s1
InChIKeyBWKHEPCJIYODQA-BXWDTWGJSA-N
MW459.57 g/mol
LogP2.64
Rot. Bonds5

About 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 130293373) has the molecular formula C22H34FN9O and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID130293373
Molecular FormulaC22H34FN9O
Molecular Weight459.57 g/mol
Exact Mass459.29
IUPAC Name3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESC[C@H]1CN(C)C(C)(CNC(=O)N2Cc3c(Nc4nc(N(C)C)ncc4F)n[nH]c3C2(C)C)C1
InChIInChI=1S/C22H34FN9O/c1-13-8-22(4,31(7)10-13)12-25-20(33)32-11-14-16(21(32,2)3)28-29-17(14)26-18-15(23)9-24-19(27-18)30(5)6/h9,13H,8,10-12H2,1-7H3,(H,25,33)(H2,24,26,27,28,29)/t13-,22?/m1/s1
InChIKeyBWKHEPCJIYODQA-BXWDTWGJSA-N
XLogP2.64
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 130293373) is 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is C[C@H]1CN(C)C(C)(CNC(=O)N2Cc3c(Nc4nc(N(C)C)ncc4F)n[nH]c3C2(C)C)C1.
What is the InChIKey of 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is BWKHEPCJIYODQA-BXWDTWGJSA-N. The full InChI is InChI=1S/C22H34FN9O/c1-13-8-22(4,31(7)10-13)12-25-20(33)32-11-14-16(21(32,2)3)28-29-17(14)26-18-15(23)9-24-19(27-18)30(5)6/h9,13H,8,10-12H2,1-7H3,(H,25,33)(H2,24,26,27,28,29)/t13-,22?/m1/s1.
What are the key properties of 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 130293373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).