3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine

C40H62BrN9O4 — CID 162107386

IUPAC3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine
SMILESBrc1cccnc1.CC(C)(C)OC(=O)NC1CCN(c2cccnc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.NC1CCN(c2cccnc2)CC1
InChIInChI=1S/C15H23N3O2.C10H15N3.C10H20N2O2.C5H4BrN/c1-15(2,3)20-14(19)17-12-6-9-18(10-7-12)13-5-4-8-16-11-13;11-9-3-6-13(7-4-9)10-2-1-5-12-8-10;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;6-5-2-1-3-7-4-5/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,17,19);1-2,5,8-9H,3-4,6-7,11H2;8,11H,4-7H2,1-3H3,(H,12,13);1-4H
InChIKeyZFRLSLVLVDFHET-UHFFFAOYSA-N
MW812.90 g/mol
LogP6.69
Rot. Bonds4

About 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine

3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine (PubChem CID 162107386) has the molecular formula C40H62BrN9O4 and a molecular weight of 812.90 g/mol. Its IUPAC name is 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine.

Molecular Properties

Compound Name3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine
PubChem CID162107386
Molecular FormulaC40H62BrN9O4
Molecular Weight812.90 g/mol
Exact Mass811.41
IUPAC Name3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine
SMILESBrc1cccnc1.CC(C)(C)OC(=O)NC1CCN(c2cccnc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.NC1CCN(c2cccnc2)CC1
InChIInChI=1S/C15H23N3O2.C10H15N3.C10H20N2O2.C5H4BrN/c1-15(2,3)20-14(19)17-12-6-9-18(10-7-12)13-5-4-8-16-11-13;11-9-3-6-13(7-4-9)10-2-1-5-12-8-10;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;6-5-2-1-3-7-4-5/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,17,19);1-2,5,8-9H,3-4,6-7,11H2;8,11H,4-7H2,1-3H3,(H,12,13);1-4H
InChIKeyZFRLSLVLVDFHET-UHFFFAOYSA-N
XLogP6.69
TPSA159.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.90
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Launch Full Analysis

Related Compounds

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
tert-butyl (3R)-4-[(5-bromo-3-pyridinyl)amino]-3-fluoropiperidine-1-carboxylate
CID 146962165
5-Bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
CID 158058704
3-Bromo-5-methylpyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 158092532
3-Bromo-5-iodopyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;methane;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 158777105

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine?
The IUPAC name of 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine (CID 162107386) is 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine.
What is the SMILES notation for 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine?
The canonical SMILES for 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine is Brc1cccnc1.CC(C)(C)OC(=O)NC1CCN(c2cccnc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.NC1CCN(c2cccnc2)CC1.
What is the InChIKey of 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine?
The InChIKey is ZFRLSLVLVDFHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C10H15N3.C10H20N2O2.C5H4BrN/c1-15(2,3)20-14(19)17-12-6-9-18(10-7-12)13-5-4-8-16-11-13;11-9-3-6-13(7-4-9)10-2-1-5-12-8-10;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;6-5-2-1-3-7-4-5/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,17,19);1-2,5,8-9H,3-4,6-7,11H2;8,11H,4-7H2,1-3H3,(H,12,13);1-4H.
What are the key properties of 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine?
3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine has a molecular weight of 812.90 g/mol, XLogP of 6.69, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;1-pyridin-3-ylpiperidin-4-amine is sourced from PubChem (CID 162107386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).