(1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine

C19H22F3N7O — CID 162570391

About (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine

(1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine (PubChem CID 162570391) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine.

Molecular Properties

• Compound Name: (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine
• PubChem CID: 162570391
• Molecular Formula: C19H22F3N7O
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.18
• IUPAC Name: (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine
• SMILES: C[C@H]1[C@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]21NC1OC1[C@@H]1CC1(F)F
• InChI: InChI=1S/C19H22F3N7O/c1-9-12-7-29(8-18(9,12)27-16-14(30-16)11-3-19(11,21)22)15-13(20)5-23-17(26-15)25-10-4-24-28(2)6-10/h4-6,9,11-12,14,16,27H,3,7-8H2,1-2H3,(H,23,25,26)/t9-,11-,12+,14?,16?,18+/m0/s1
• InChIKey: RKPZHCAKOFDODX-DSBQDEJASA-N
• XLogP: 1.89
• TPSA: 83.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine?

The IUPAC name of (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine (CID 162570391) is (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine.

What is the SMILES notation for (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine?

The canonical SMILES for (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine is C[C@H]1[C@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]21NC1OC1[C@@H]1CC1(F)F.

What is the InChIKey of (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine?

The InChIKey is RKPZHCAKOFDODX-DSBQDEJASA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-9-12-7-29(8-18(9,12)27-16-14(30-16)11-3-19(11,21)22)15-13(20)5-23-17(26-15)25-10-4-24-28(2)6-10/h4-6,9,11-12,14,16,27H,3,7-8H2,1-2H3,(H,23,25,26)/t9-,11-,12+,14?,16?,18+/m0/s1.

What are the key properties of (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine?

(1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine has a molecular weight of 421.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine is sourced from PubChem (CID 162570391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).