tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine

C32H38F3N5O3 — CID 143313824

IUPACtert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCCC1C=O.CNc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CCCC3)ncn1
InChIInChI=1S/C22H21F3N4.C10H17NO3/c1-26-19-11-15(22(23,24)25)9-10-17(19)20-12-21(28-13-27-20)29-18-8-4-6-14-5-2-3-7-16(14)18;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4,6,8-13,26H,2-3,5,7H2,1H3,(H,27,28,29);7-8H,4-6H2,1-3H3
InChIKeyTWDDAIZISUABLX-UHFFFAOYSA-N
MW597.68 g/mol
LogP7.41
Rot. Bonds5

About tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine

tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine (PubChem CID 143313824) has the molecular formula C32H38F3N5O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
PubChem CID143313824
Molecular FormulaC32H38F3N5O3
Molecular Weight597.68 g/mol
Exact Mass597.29
IUPAC Nametert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCCC1C=O.CNc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CCCC3)ncn1
InChIInChI=1S/C22H21F3N4.C10H17NO3/c1-26-19-11-15(22(23,24)25)9-10-17(19)20-12-21(28-13-27-20)29-18-8-4-6-14-5-2-3-7-16(14)18;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4,6,8-13,26H,2-3,5,7H2,1H3,(H,27,28,29);7-8H,4-6H2,1-3H3
InChIKeyTWDDAIZISUABLX-UHFFFAOYSA-N
XLogP7.41
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 91284288
(2S)-4-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-4-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 161194061
(2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69329606
1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 143320791
bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline
CID 155715896
8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951732
tert-butyl (2S)-2-[[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58691339
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine?
The IUPAC name of tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine (CID 143313824) is tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine.
What is the SMILES notation for tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine?
The canonical SMILES for tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCCC1C=O.CNc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CCCC3)ncn1.
What is the InChIKey of tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine?
The InChIKey is TWDDAIZISUABLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4.C10H17NO3/c1-26-19-11-15(22(23,24)25)9-10-17(19)20-12-21(28-13-27-20)29-18-8-4-6-14-5-2-3-7-16(14)18;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4,6,8-13,26H,2-3,5,7H2,1H3,(H,27,28,29);7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine?
tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine has a molecular weight of 597.68 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 143313824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).