3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate

C32H51BrN6O4 — CID 157422728

IUPAC3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cncc(Br)c1.Cc1cncc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1
InChIInChI=1S/C16H25N3O2.C10H20N2O2.C6H6BrN/c1-12-8-14(10-17-9-12)19-7-6-18(11-13(19)2)15(20)21-16(3,4)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-5-2-6(7)4-8-3-5/h8-10,13H,6-7,11H2,1-5H3;8,11H,5-7H2,1-4H3;2-4H,1H3/t13-;8-;/m00./s1
InChIKeyBPPFCQXGKOELNV-IYCKEPERSA-N
MW663.70 g/mol
LogP6.20
Rot. Bonds1

About 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate

3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate (PubChem CID 157422728) has the molecular formula C32H51BrN6O4 and a molecular weight of 663.70 g/mol. Its IUPAC name is 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
PubChem CID157422728
Molecular FormulaC32H51BrN6O4
Molecular Weight663.70 g/mol
Exact Mass662.32
IUPAC Name3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cncc(Br)c1.Cc1cncc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1
InChIInChI=1S/C16H25N3O2.C10H20N2O2.C6H6BrN/c1-12-8-14(10-17-9-12)19-7-6-18(11-13(19)2)15(20)21-16(3,4)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-5-2-6(7)4-8-3-5/h8-10,13H,6-7,11H2,1-5H3;8,11H,5-7H2,1-4H3;2-4H,1H3/t13-;8-;/m00./s1
InChIKeyBPPFCQXGKOELNV-IYCKEPERSA-N
XLogP6.20
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(5-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11653049
ethyl N-[1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate
CID 71871236
Ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 71871282
Tert-butyl 4-[5-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxylate;1-[5-(trifluoromethyl)pyridin-3-yl]piperazine
CID 87622024
tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87692529
tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 124100831
tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 124100858
tert-butyl (3S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 134357753
tert-butyl (3R,4S)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 140850850
tert-butyl (3S,4R)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 140957127
tert-butyl N-[(5R)-1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-2-fluoro-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 145199422
tert-butyl N-[1-[3-[(6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 145199468

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
The IUPAC name of 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate (CID 157422728) is 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cncc(Br)c1.Cc1cncc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1.
What is the InChIKey of 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
The InChIKey is BPPFCQXGKOELNV-IYCKEPERSA-N. The full InChI is InChI=1S/C16H25N3O2.C10H20N2O2.C6H6BrN/c1-12-8-14(10-17-9-12)19-7-6-18(11-13(19)2)15(20)21-16(3,4)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-5-2-6(7)4-8-3-5/h8-10,13H,6-7,11H2,1-5H3;8,11H,5-7H2,1-4H3;2-4H,1H3/t13-;8-;/m00./s1.
What are the key properties of 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate has a molecular weight of 663.70 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157422728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).