2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid

C25H29F4N5O4 — CID 118869238

IUPAC2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1
InChIInChI=1S/C25H29F4N5O4/c26-21-22(31-14-24(7-9-38-10-8-24)11-19(35)30-12-20(36)37)32-15-33-23(21)34(18-5-6-18)13-16-1-3-17(4-2-16)25(27,28)29/h1-4,15,18H,5-14H2,(H,30,35)(H,36,37)(H,31,32,33)
InChIKeyKEPPHDQZOGZYCA-UHFFFAOYSA-N
MW539.53 g/mol
LogP3.60
Rot. Bonds11

About 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid

2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid (PubChem CID 118869238) has the molecular formula C25H29F4N5O4 and a molecular weight of 539.53 g/mol. Its IUPAC name is 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid
PubChem CID118869238
Molecular FormulaC25H29F4N5O4
Molecular Weight539.53 g/mol
Exact Mass539.22
IUPAC Name2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1
InChIInChI=1S/C25H29F4N5O4/c26-21-22(31-14-24(7-9-38-10-8-24)11-19(35)30-12-20(36)37)32-15-33-23(21)34(18-5-6-18)13-16-1-3-17(4-2-16)25(27,28)29/h1-4,15,18H,5-14H2,(H,30,35)(H,36,37)(H,31,32,33)
InChIKeyKEPPHDQZOGZYCA-UHFFFAOYSA-N
XLogP3.60
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid (CID 118869238) is 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1.
What is the InChIKey of 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid?
The InChIKey is KEPPHDQZOGZYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N5O4/c26-21-22(31-14-24(7-9-38-10-8-24)11-19(35)30-12-20(36)37)32-15-33-23(21)34(18-5-6-18)13-16-1-3-17(4-2-16)25(27,28)29/h1-4,15,18H,5-14H2,(H,30,35)(H,36,37)(H,31,32,33).
What are the key properties of 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid?
2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid has a molecular weight of 539.53 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 118869238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).