4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C23H35F3N6O2 — CID 177204470

IUPAC4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=C1CCOCCN1CCCNc1nc(NC2(CCN3CCOCC3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C23H35F3N6O2/c1-18-3-13-33-16-12-32(18)8-2-7-27-20-19(23(24,25)26)17-28-21(29-20)30-22(4-5-22)6-9-31-10-14-34-15-11-31/h17H,1-16H2,(H2,27,28,29,30)
InChIKeyNRWHQJLHUVGKOB-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.20
Rot. Bonds10

About 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 177204470) has the molecular formula C23H35F3N6O2 and a molecular weight of 484.57 g/mol. Its IUPAC name is 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID177204470
Molecular FormulaC23H35F3N6O2
Molecular Weight484.57 g/mol
Exact Mass484.28
IUPAC Name4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=C1CCOCCN1CCCNc1nc(NC2(CCN3CCOCC3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C23H35F3N6O2/c1-18-3-13-33-16-12-32(18)8-2-7-27-20-19(23(24,25)26)17-28-21(29-20)30-22(4-5-22)6-9-31-10-14-34-15-11-31/h17H,1-16H2,(H2,27,28,29,30)
InChIKeyNRWHQJLHUVGKOB-UHFFFAOYSA-N
XLogP3.20
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177204444
4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204390
4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155722117
4-[3-[[2-(cyclopentylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204418
4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270282
4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270315
2-N-(3,4-dichlorophenyl)-4-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080474
4-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270317
2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 155270138
4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204365
4-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270101
4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155282927

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 177204470) is 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is C=C1CCOCCN1CCCNc1nc(NC2(CCN3CCOCC3)CC2)ncc1C(F)(F)F.
What is the InChIKey of 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is NRWHQJLHUVGKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N6O2/c1-18-3-13-33-16-12-32(18)8-2-7-27-20-19(23(24,25)26)17-28-21(29-20)30-22(4-5-22)6-9-31-10-14-34-15-11-31/h17H,1-16H2,(H2,27,28,29,30).
What are the key properties of 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 484.57 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 177204470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).