2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol

C23H28F4N4O2 — CID 158185788

IUPAC2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol
SMILESOCC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCCCC1O
InChIInChI=1S/C23H28F4N4O2/c24-19-20(28-12-22(13-32)10-2-1-3-18(22)33)29-14-30-21(19)31(17-8-9-17)11-15-4-6-16(7-5-15)23(25,26)27/h4-7,14,17-18,32-33H,1-3,8-13H2,(H,28,29,30)
InChIKeyYYPOKZHRLGZNGX-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.13
Rot. Bonds8

About 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol

2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 158185788) has the molecular formula C23H28F4N4O2 and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol
PubChem CID158185788
Molecular FormulaC23H28F4N4O2
Molecular Weight468.50 g/mol
Exact Mass468.21
IUPAC Name2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol
SMILESOCC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCCCC1O
InChIInChI=1S/C23H28F4N4O2/c24-19-20(28-12-22(13-32)10-2-1-3-18(22)33)29-14-30-21(19)31(17-8-9-17)11-15-4-6-16(7-5-15)23(25,26)27/h4-7,14,17-18,32-33H,1-3,8-13H2,(H,28,29,30)
InChIKeyYYPOKZHRLGZNGX-UHFFFAOYSA-N
XLogP4.13
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol?
The IUPAC name of 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol (CID 158185788) is 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol.
What is the SMILES notation for 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol?
The canonical SMILES for 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol is OCC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCCCC1O.
What is the InChIKey of 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol?
The InChIKey is YYPOKZHRLGZNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O2/c24-19-20(28-12-22(13-32)10-2-1-3-18(22)33)29-14-30-21(19)31(17-8-9-17)11-15-4-6-16(7-5-15)23(25,26)27/h4-7,14,17-18,32-33H,1-3,8-13H2,(H,28,29,30).
What are the key properties of 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol?
2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 468.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 158185788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).