tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate

C15H22ClFN4O2 — CID 139405648

IUPACtert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate
SMILESCN1CCN(c2ncc(Cl)c(NC(=O)OC(C)(C)C)c2F)CC1
InChIInChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)19-12-10(16)9-18-13(11(12)17)21-7-5-20(4)6-8-21/h9H,5-8H2,1-4H3,(H,18,19,22)
InChIKeyJZOQVGHMQCPMOE-UHFFFAOYSA-N
MW344.82 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate

tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate (PubChem CID 139405648) has the molecular formula C15H22ClFN4O2 and a molecular weight of 344.82 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate
PubChem CID139405648
Molecular FormulaC15H22ClFN4O2
Molecular Weight344.82 g/mol
Exact Mass344.14
IUPAC Nametert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate
SMILESCN1CCN(c2ncc(Cl)c(NC(=O)OC(C)(C)C)c2F)CC1
InChIInChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)19-12-10(16)9-18-13(11(12)17)21-7-5-20(4)6-8-21/h9H,5-8H2,1-4H3,(H,18,19,22)
InChIKeyJZOQVGHMQCPMOE-UHFFFAOYSA-N
XLogP2.97
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(5-chloro-3-fluoro-2-morpholin-4-yl-4-pyridinyl)carbamate
CID 139405218
tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)pyridin-4-amine;5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid;1-(5-chloro-3-fluoro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine
CID 157338651
tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate
CID 151377326
tert-butyl N-[5-acetyl-6-(6-azaspiro[2.5]octan-6-yl)pyrazin-2-yl]carbamate
CID 163562343
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
tert-butyl N-(2,4,6-trifluoro-3-methylphenyl)carbamate
CID 138750883
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155211227
tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 89182828
tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate
CID 90851000
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
3-fluoro-2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 105381703

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate (CID 139405648) is tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate is CN1CCN(c2ncc(Cl)c(NC(=O)OC(C)(C)C)c2F)CC1.
What is the InChIKey of tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate?
The InChIKey is JZOQVGHMQCPMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)19-12-10(16)9-18-13(11(12)17)21-7-5-20(4)6-8-21/h9H,5-8H2,1-4H3,(H,18,19,22).
What are the key properties of tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate?
tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate has a molecular weight of 344.82 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate is sourced from PubChem (CID 139405648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).