(2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide

C26H28F2N10O4 — CID 139269354

About (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide

(2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269354) has the molecular formula C26H28F2N10O4 and a molecular weight of 582.57 g/mol. Its IUPAC name is (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
• PubChem CID: 139269354
• Molecular Formula: C26H28F2N10O4
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.23
• IUPAC Name: (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
• SMILES: CCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
• InChI: InChI=1S/C26H28F2N10O4/c1-4-15(39)9-37-23(41)19-21(35(3)25(37)42)32-12-38(19)13(2)22(40)34-18-5-6-29-20(33-18)14-7-30-24(31-8-14)36-10-16-17(11-36)26(16,27)28/h5-8,12-13,16-17,19,21H,4,9-11H2,1-3H3,(H,29,33,34,40)/t13-,16?,17?,19?,21?/m0/s1
• InChIKey: OYKCPDYZVCDAMZ-HEHGQTDNSA-N
• XLogP: 0.87
• TPSA: 157.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?

The IUPAC name of (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269354) is (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.

What is the SMILES notation for (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?

The canonical SMILES for (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is CCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O.

What is the InChIKey of (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?

The InChIKey is OYKCPDYZVCDAMZ-HEHGQTDNSA-N. The full InChI is InChI=1S/C26H28F2N10O4/c1-4-15(39)9-37-23(41)19-21(35(3)25(37)42)32-12-38(19)13(2)22(40)34-18-5-6-29-20(33-18)14-7-30-24(31-8-14)36-10-16-17(11-36)26(16,27)28/h5-8,12-13,16-17,19,21H,4,9-11H2,1-3H3,(H,29,33,34,40)/t13-,16?,17?,19?,21?/m0/s1.

What are the key properties of (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?

(2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 582.57 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).