2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide

C24H29F2N7O3 — CID 156511732

About 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide

2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide (PubChem CID 156511732) has the molecular formula C24H29F2N7O3 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide
• PubChem CID: 156511732
• Molecular Formula: C24H29F2N7O3
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.23
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide
• SMILES: Cn1c(=O)oc2cc(CN(c3ncnc(NCC4(F)CCN(CC(N)=O)CC4)c3F)C3CC3)ccc21
• InChI: InChI=1S/C24H29F2N7O3/c1-31-17-5-2-15(10-18(17)36-23(31)35)11-33(16-3-4-16)22-20(25)21(29-14-30-22)28-13-24(26)6-8-32(9-7-24)12-19(27)34/h2,5,10,14,16H,3-4,6-9,11-13H2,1H3,(H2,27,34)(H,28,29,30)
• InChIKey: DUDGDXXIUNKPCA-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide (CID 156511732) is 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide is Cn1c(=O)oc2cc(CN(c3ncnc(NCC4(F)CCN(CC(N)=O)CC4)c3F)C3CC3)ccc21.

What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide?

The InChIKey is DUDGDXXIUNKPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O3/c1-31-17-5-2-15(10-18(17)36-23(31)35)11-33(16-3-4-16)22-20(25)21(29-14-30-22)28-13-24(26)6-8-32(9-7-24)12-19(27)34/h2,5,10,14,16H,3-4,6-9,11-13H2,1H3,(H2,27,34)(H,28,29,30).

What are the key properties of 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide?

2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide has a molecular weight of 501.54 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]acetamide is sourced from PubChem (CID 156511732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).