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

C23H26FN7O2 — CID 59474186

IUPAC3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIInChI=1S/C23H26FN7O2/c1-4-33-21-25-11-16(24)20(28-21)27-19-15-12-31(23(2,3)18(15)29-30-19)22(32)26-17-10-14(17)13-8-6-5-7-9-13/h5-9,11,14,17H,4,10,12H2,1-3H3,(H,26,32)(H2,25,27,28,29,30)/t14-,17+/m0/s1
InChIKeyFNSRQNBJNIRWKC-WMLDXEAASA-N
MW451.51 g/mol
LogP3.80
Rot. Bonds6

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

3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 59474186) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID59474186
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIInChI=1S/C23H26FN7O2/c1-4-33-21-25-11-16(24)20(28-21)27-19-15-12-31(23(2,3)18(15)29-30-19)22(32)26-17-10-14(17)13-8-6-5-7-9-13/h5-9,11,14,17H,4,10,12H2,1-3H3,(H,26,32)(H2,25,27,28,29,30)/t14-,17+/m0/s1
InChIKeyFNSRQNBJNIRWKC-WMLDXEAASA-N
XLogP3.80
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(2-ethoxy-5-fluoropyrimidin-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-[(2-ethoxy-5-fluoropyrimidin-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-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 59474186) is 3-[(2-ethoxy-5-fluoropyrimidin-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-[(2-ethoxy-5-fluoropyrimidin-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-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1.
What is the InChIKey of 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is FNSRQNBJNIRWKC-WMLDXEAASA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-4-33-21-25-11-16(24)20(28-21)27-19-15-12-31(23(2,3)18(15)29-30-19)22(32)26-17-10-14(17)13-8-6-5-7-9-13/h5-9,11,14,17H,4,10,12H2,1-3H3,(H,26,32)(H2,25,27,28,29,30)/t14-,17+/m0/s1.
What are the key properties of 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
3-[(2-ethoxy-5-fluoropyrimidin-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 451.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-5-fluoropyrimidin-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 59474186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).