tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate

C28H33FN6O3 — CID 68585861

IUPACtert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C28H33FN6O3/c1-28(2,3)38-27(37)34(4)23-14-17-35(18-15-23)25(36)19-5-9-22(10-6-19)32-26-30-16-13-24(33-26)31-21-11-7-20(29)8-12-21/h5-13,16,23H,14-15,17-18H2,1-4H3,(H2,30,31,32,33)
InChIKeyURJMJKXPRAMWQH-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.57
Rot. Bonds6

About tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 68585861) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID68585861
Molecular FormulaC28H33FN6O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Nametert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C28H33FN6O3/c1-28(2,3)38-27(37)34(4)23-14-17-35(18-15-23)25(36)19-5-9-22(10-6-19)32-26-30-16-13-24(33-26)31-21-11-7-20(29)8-12-21/h5-13,16,23H,14-15,17-18H2,1-4H3,(H2,30,31,32,33)
InChIKeyURJMJKXPRAMWQH-UHFFFAOYSA-N
XLogP5.57
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate
CID 68586421
[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
CID 59274863
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate
CID 167799954
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59468364
tert-butyl N-[1-(3-amino-4-methoxybenzoyl)piperidin-4-yl]-N-methylcarbamate
CID 171933094
[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 145468385
[4-[(4-methylpyrimidin-2-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 142946306
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193789
[3-(dimethylamino)pyrrolidin-1-yl]-[4-(pyridin-2-ylamino)phenyl]methanone
CID 24794840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate (CID 68585861) is tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is URJMJKXPRAMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-28(2,3)38-27(37)34(4)23-14-17-35(18-15-23)25(36)19-5-9-22(10-6-19)32-26-30-16-13-24(33-26)31-21-11-7-20(29)8-12-21/h5-13,16,23H,14-15,17-18H2,1-4H3,(H2,30,31,32,33).
What are the key properties of tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 520.61 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 68585861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).