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

C22H24FN7O2 — CID 59474192

IUPAC3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIInChI=1S/C22H24FN7O2/c1-22(2)17-14(18(29-28-17)26-19-15(23)10-24-20(27-19)32-3)11-30(22)21(31)25-16-9-13(16)12-7-5-4-6-8-12/h4-8,10,13,16H,9,11H2,1-3H3,(H,25,31)(H2,24,26,27,28,29)/t13-,16+/m0/s1
InChIKeyTYKQDKJFCWOZTG-XJKSGUPXSA-N
MW437.48 g/mol
LogP3.41
Rot. Bonds5

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

3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474192) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID59474192
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIInChI=1S/C22H24FN7O2/c1-22(2)17-14(18(29-28-17)26-19-15(23)10-24-20(27-19)32-3)11-30(22)21(31)25-16-9-13(16)12-7-5-4-6-8-12/h4-8,10,13,16H,9,11H2,1-3H3,(H,25,31)(H2,24,26,27,28,29)/t13-,16+/m0/s1
InChIKeyTYKQDKJFCWOZTG-XJKSGUPXSA-N
XLogP3.41
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-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-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474192) is 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is COc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1.
What is the InChIKey of 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is TYKQDKJFCWOZTG-XJKSGUPXSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-22(2)17-14(18(29-28-17)26-19-15(23)10-24-20(27-19)32-3)11-30(22)21(31)25-16-9-13(16)12-7-5-4-6-8-12/h4-8,10,13,16H,9,11H2,1-3H3,(H,25,31)(H2,24,26,27,28,29)/t13-,16+/m0/s1.
What are the key properties of 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 59474192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).