tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate

C25H28Cl2FN5O2 — CID 59354213

IUPACtert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate
SMILESCCC(C)Nc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H28Cl2FN5O2/c1-6-14(2)30-22-17(13-29-23(33-22)31-16-8-10-20(28)19(27)12-16)15-7-9-18(26)21(11-15)32-24(34)35-25(3,4)5/h7-14H,6H2,1-5H3,(H,32,34)(H2,29,30,31,33)
InChIKeySKQYMDMODPDWPM-UHFFFAOYSA-N
MW520.44 g/mol
LogP7.89
Rot. Bonds7

About tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate

tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate (PubChem CID 59354213) has the molecular formula C25H28Cl2FN5O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate
PubChem CID59354213
Molecular FormulaC25H28Cl2FN5O2
Molecular Weight520.44 g/mol
Exact Mass519.16
IUPAC Nametert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate
SMILESCCC(C)Nc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H28Cl2FN5O2/c1-6-14(2)30-22-17(13-29-23(33-22)31-16-8-10-20(28)19(27)12-16)15-7-9-18(26)21(11-15)32-24(34)35-25(3,4)5/h7-14H,6H2,1-5H3,(H,32,34)(H2,29,30,31,33)
InChIKeySKQYMDMODPDWPM-UHFFFAOYSA-N
XLogP7.89
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate with MolForge

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Related Compounds

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354472
5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353716
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid
CID 68647229
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354185
tert-butyl N-[5-(5-amino-1-methylpyrazol-4-yl)-2-chlorophenyl]carbamate
CID 115112487
5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 59353417
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59354114
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(3-methylimidazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354050

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate (CID 59354213) is tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate is CCC(C)Nc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate?
The InChIKey is SKQYMDMODPDWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O2/c1-6-14(2)30-22-17(13-29-23(33-22)31-16-8-10-20(28)19(27)12-16)15-7-9-18(26)21(11-15)32-24(34)35-25(3,4)5/h7-14H,6H2,1-5H3,(H,32,34)(H2,29,30,31,33).
What are the key properties of tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate?
tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate has a molecular weight of 520.44 g/mol, XLogP of 7.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate is sourced from PubChem (CID 59354213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).