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

C23H25FN6O2 — CID 148739565

IUPAC3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCOc1ncc(F)c(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIInChI=1S/C23H25FN6O2/c1-23(2)16-10-25-19(28-20-17(24)11-26-21(29-20)32-3)15(16)12-30(23)22(31)27-18-9-14(18)13-7-5-4-6-8-13/h4-8,11,14,18H,9-10,12H2,1-3H3,(H,27,31)(H,25,26,28,29)/t14-,18+/m0/s1
InChIKeyOCOMVTGHKCEVAD-KBXCAEBGSA-N
MW436.49 g/mol
LogP3.10
Rot. Bonds4

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

3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 148739565) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 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-c]pyrrole-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-c]pyrrole-5-carboxamide
PubChem CID148739565
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCOc1ncc(F)c(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIInChI=1S/C23H25FN6O2/c1-23(2)16-10-25-19(28-20-17(24)11-26-21(29-20)32-3)15(16)12-30(23)22(31)27-18-9-14(18)13-7-5-4-6-8-13/h4-8,11,14,18H,9-10,12H2,1-3H3,(H,27,31)(H,25,26,28,29)/t14-,18+/m0/s1
InChIKeyOCOMVTGHKCEVAD-KBXCAEBGSA-N
XLogP3.10
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-c]pyrrole-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-c]pyrrole-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-c]pyrrole-5-carboxamide (CID 148739565) is 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-c]pyrrole-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-c]pyrrole-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-c]pyrrole-5-carboxamide is COc1ncc(F)c(NC2=NCC3=C2CN(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-c]pyrrole-5-carboxamide?
The InChIKey is OCOMVTGHKCEVAD-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-23(2)16-10-25-19(28-20-17(24)11-26-21(29-20)32-3)15(16)12-30(23)22(31)27-18-9-14(18)13-7-5-4-6-8-13/h4-8,11,14,18H,9-10,12H2,1-3H3,(H,27,31)(H,25,26,28,29)/t14-,18+/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-c]pyrrole-5-carboxamide?
3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 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-c]pyrrole-5-carboxamide is sourced from PubChem (CID 148739565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).