1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea

C21H27F3N8O — CID 68602637

IUPAC1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea
SMILESCCN(CC)C(=O)NCCCNc1nc(Nc2ccc3cnn(C)c3c2)ncc1C(F)(F)F
InChIInChI=1S/C21H27F3N8O/c1-4-32(5-2)20(33)26-10-6-9-25-18-16(21(22,23)24)13-27-19(30-18)29-15-8-7-14-12-28-31(3)17(14)11-15/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,26,33)(H2,25,27,29,30)
InChIKeyOYYHFEVYRHDRPO-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.98
Rot. Bonds9

About 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea

1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea (PubChem CID 68602637) has the molecular formula C21H27F3N8O and a molecular weight of 464.50 g/mol. Its IUPAC name is 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea
PubChem CID68602637
Molecular FormulaC21H27F3N8O
Molecular Weight464.50 g/mol
Exact Mass464.23
IUPAC Name1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea
SMILESCCN(CC)C(=O)NCCCNc1nc(Nc2ccc3cnn(C)c3c2)ncc1C(F)(F)F
InChIInChI=1S/C21H27F3N8O/c1-4-32(5-2)20(33)26-10-6-9-25-18-16(21(22,23)24)13-27-19(30-18)29-15-8-7-14-12-28-31(3)17(14)11-15/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,26,33)(H2,25,27,29,30)
InChIKeyOYYHFEVYRHDRPO-UHFFFAOYSA-N
XLogP3.98
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]benzenesulfonamide
CID 21081060
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
3-[[5-cyclopropyl-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]propanamide
CID 68621998
5-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 21080579
4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712
(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779628
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428
2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203977

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea?
The IUPAC name of 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea (CID 68602637) is 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea?
The canonical SMILES for 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea is CCN(CC)C(=O)NCCCNc1nc(Nc2ccc3cnn(C)c3c2)ncc1C(F)(F)F.
What is the InChIKey of 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea?
The InChIKey is OYYHFEVYRHDRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N8O/c1-4-32(5-2)20(33)26-10-6-9-25-18-16(21(22,23)24)13-27-19(30-18)29-15-8-7-14-12-28-31(3)17(14)11-15/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,26,33)(H2,25,27,29,30).
What are the key properties of 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea?
1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea has a molecular weight of 464.50 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[3-[[2-[(1-methylindazol-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]urea is sourced from PubChem (CID 68602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).