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

C21H22FN7O — CID 59474172

IUPAC3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3ncncc3F)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C21H22FN7O/c1-21(2)17-14(18(28-27-17)26-19-15(22)9-23-11-24-19)10-29(21)20(30)25-16-8-13(16)12-6-4-3-5-7-12/h3-7,9,11,13,16H,8,10H2,1-2H3,(H,25,30)(H2,23,24,26,27,28)/t13-,16+/m1/s1
InChIKeyBRQLCBZGVRLZMJ-CJNGLKHVSA-N
MW407.45 g/mol
LogP3.40
Rot. Bonds4

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

3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474172) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID59474172
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3ncncc3F)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C21H22FN7O/c1-21(2)17-14(18(28-27-17)26-19-15(22)9-23-11-24-19)10-29(21)20(30)25-16-8-13(16)12-6-4-3-5-7-12/h3-7,9,11,13,16H,8,10H2,1-2H3,(H,25,30)(H2,23,24,26,27,28)/t13-,16+/m1/s1
InChIKeyBRQLCBZGVRLZMJ-CJNGLKHVSA-N
XLogP3.40
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-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-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474172) is 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC1(C)c2[nH]nc(Nc3ncncc3F)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is BRQLCBZGVRLZMJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-21(2)17-14(18(28-27-17)26-19-15(22)9-23-11-24-19)10-29(21)20(30)25-16-8-13(16)12-6-4-3-5-7-12/h3-7,9,11,13,16H,8,10H2,1-2H3,(H,25,30)(H2,23,24,26,27,28)/t13-,16+/m1/s1.
What are the key properties of 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 59474172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).