tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

C15H22ClF2N5O2 — CID 170639747

IUPACtert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ncnc(N)c2Cl)C(F)(F)C1
InChIInChI=1S/C15H22ClF2N5O2/c1-14(2,3)25-13(24)23-5-4-9(15(17,18)7-23)6-20-12-10(16)11(19)21-8-22-12/h8-9H,4-7H2,1-3H3,(H3,19,20,21,22)
InChIKeySXEXXSVQMGDJNV-UHFFFAOYSA-N
MW377.82 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 170639747) has the molecular formula C15H22ClF2N5O2 and a molecular weight of 377.82 g/mol. Its IUPAC name is tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID170639747
Molecular FormulaC15H22ClF2N5O2
Molecular Weight377.82 g/mol
Exact Mass377.14
IUPAC Nametert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ncnc(N)c2Cl)C(F)(F)C1
InChIInChI=1S/C15H22ClF2N5O2/c1-14(2,3)25-13(24)23-5-4-9(15(17,18)7-23)6-20-12-10(16)11(19)21-8-22-12/h8-9H,4-7H2,1-3H3,(H3,19,20,21,22)
InChIKeySXEXXSVQMGDJNV-UHFFFAOYSA-N
XLogP3.02
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
N-[1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-4-yl]ethyl]acetamide
CID 119035683
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 57990280
tert-butyl (3S)-3-[(2-chloro-5-fluoro-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 75412621
4-(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 86618547
(R)-tert-butyl 3-((2-chloro-5-fluoropyrimidin-4-ylamino)methyl)-piperidine-1-carboxylate
CID 86667415
Tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 87339059
Tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 89188918
(R)-N-(1-Boc-3-piperidyl)-2-chloro-5-fluoro-4-pyrimidinamine
CID 89400367
tert-Butyl 3-((2-chloro-5-(trifluoromethyl)pyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 121375578
(R)-tert-Butyl 3-((2-chloro-5-(trifluoromethyl)pyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 121375579
Tert-butyl 7-[6-chloro-5-(3,3,3-trifluoropropanoylamino)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 129286094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (CID 170639747) is tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N)c2Cl)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is SXEXXSVQMGDJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF2N5O2/c1-14(2,3)25-13(24)23-5-4-9(15(17,18)7-23)6-20-12-10(16)11(19)21-8-22-12/h8-9H,4-7H2,1-3H3,(H3,19,20,21,22).
What are the key properties of tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 377.82 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 170639747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).