(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

C26H24F2N10O3 — CID 146490023

About (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 146490023) has the molecular formula C26H24F2N10O3 and a molecular weight of 562.54 g/mol. Its IUPAC name is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
• PubChem CID: 146490023
• Molecular Formula: C26H24F2N10O3
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.20
• IUPAC Name: (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
• SMILES: C[C@@H](C(=O)Nc1cccc(-c2cnc(N3CC4CC4(C(F)F)C3)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C
• InChI: InChI=1S/C26H24F2N10O3/c1-14(38-13-32-20-19(38)22(40)37(7-6-29)25(41)35(20)2)21(39)34-18-5-3-4-17(33-18)15-9-30-24(31-10-15)36-11-16-8-26(16,12-36)23(27)28/h3-5,9-10,13-14,16,23H,7-8,11-12H2,1-2H3,(H,33,34,39)/t14-,16?,26?/m0/s1
• InChIKey: KVFXPRACEYBOBD-QCCJDCMTSA-N
• XLogP: 1.56
• TPSA: 156.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

The IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 146490023) is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2cnc(N3CC4CC4(C(F)F)C3)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.

What is the InChIKey of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

The InChIKey is KVFXPRACEYBOBD-QCCJDCMTSA-N. The full InChI is InChI=1S/C26H24F2N10O3/c1-14(38-13-32-20-19(38)22(40)37(7-6-29)25(41)35(20)2)21(39)34-18-5-3-4-17(33-18)15-9-30-24(31-10-15)36-11-16-8-26(16,12-36)23(27)28/h3-5,9-10,13-14,16,23H,7-8,11-12H2,1-2H3,(H,33,34,39)/t14-,16?,26?/m0/s1.

What are the key properties of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 562.54 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[1-(difluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 146490023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).