tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate

C35H51N7O5 — CID 163392936

IUPACtert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate
SMILESCCC(C)(COC(C)(CC)CNC(=O)c1ccnc(N2CCC(C(=O)N3N=CCC3c3ccccc3)CC2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H51N7O5/c1-8-34(6,40-32(45)47-33(3,4)5)24-46-35(7,9-2)23-37-29(43)27-15-19-36-31(39-27)41-21-17-26(18-22-41)30(44)42-28(16-20-38-42)25-13-11-10-12-14-25/h10-15,19-20,26,28H,8-9,16-18,21-24H2,1-7H3,(H,37,43)(H,40,45)
InChIKeyYLMCQBSJRWYYDB-UHFFFAOYSA-N
MW649.84 g/mol
LogP5.26
Rot. Bonds12

About tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate (PubChem CID 163392936) has the molecular formula C35H51N7O5 and a molecular weight of 649.84 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate
PubChem CID163392936
Molecular FormulaC35H51N7O5
Molecular Weight649.84 g/mol
Exact Mass649.40
IUPAC Nametert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate
SMILESCCC(C)(COC(C)(CC)CNC(=O)c1ccnc(N2CCC(C(=O)N3N=CCC3c3ccccc3)CC2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H51N7O5/c1-8-34(6,40-32(45)47-33(3,4)5)24-46-35(7,9-2)23-37-29(43)27-15-19-36-31(39-27)41-21-17-26(18-22-41)30(44)42-28(16-20-38-42)25-13-11-10-12-14-25/h10-15,19-20,26,28H,8-9,16-18,21-24H2,1-7H3,(H,37,43)(H,40,45)
InChIKeyYLMCQBSJRWYYDB-UHFFFAOYSA-N
XLogP5.26
TPSA138.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate with MolForge

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Related Compounds

N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]-3-methylbutoxy]-2-methylbutyl]-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 163392925
[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134522247
[1-[4-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 134521292
[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134521808
[3-(6-methyl-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 122703608
[1-(6-methoxypyrazin-2-yl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 134522244
(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(pyrimidine-2-carbonyl)piperidin-4-yl]methanone
CID 122703779
3-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 134522012
tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 155273165
2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
CID 109303801
2-chloropyrimidine-4-carboxylic acid;(1R)-1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methylpiperazine;[1-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone;2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxylic acid;[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperidin-4-ylmethanone
CID 161380936
2-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 134521790

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate (CID 163392936) is tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate is CCC(C)(COC(C)(CC)CNC(=O)c1ccnc(N2CCC(C(=O)N3N=CCC3c3ccccc3)CC2)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate?
The InChIKey is YLMCQBSJRWYYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N7O5/c1-8-34(6,40-32(45)47-33(3,4)5)24-46-35(7,9-2)23-37-29(43)27-15-19-36-31(39-27)41-21-17-26(18-22-41)30(44)42-28(16-20-38-42)25-13-11-10-12-14-25/h10-15,19-20,26,28H,8-9,16-18,21-24H2,1-7H3,(H,37,43)(H,40,45).
What are the key properties of tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate has a molecular weight of 649.84 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[2-methyl-1-[[2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]pyrimidine-4-carbonyl]amino]butan-2-yl]oxybutan-2-yl]carbamate is sourced from PubChem (CID 163392936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).