tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate

C15H22ClN7O2 — CID 151377326

IUPACtert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate
SMILESCN1CCN(c2nc3cnc(NC(=O)OC(C)(C)C)nc3n2Cl)CC1
InChIInChI=1S/C15H22ClN7O2/c1-15(2,3)25-14(24)20-12-17-9-10-11(19-12)23(16)13(18-10)22-7-5-21(4)6-8-22/h9H,5-8H2,1-4H3,(H,17,19,20,24)
InChIKeyORRFYXXXDCYZSU-UHFFFAOYSA-N
MW367.84 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate

tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate (PubChem CID 151377326) has the molecular formula C15H22ClN7O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate
PubChem CID151377326
Molecular FormulaC15H22ClN7O2
Molecular Weight367.84 g/mol
Exact Mass367.15
IUPAC Nametert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate
SMILESCN1CCN(c2nc3cnc(NC(=O)OC(C)(C)C)nc3n2Cl)CC1
InChIInChI=1S/C15H22ClN7O2/c1-15(2,3)25-14(24)20-12-17-9-10-11(19-12)23(16)13(18-10)22-7-5-21(4)6-8-22/h9H,5-8H2,1-4H3,(H,17,19,20,24)
InChIKeyORRFYXXXDCYZSU-UHFFFAOYSA-N
XLogP1.93
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[5-chloro-3-fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]carbamate
CID 139405648
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 136575644
tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 89182828
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 167738680
tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate
CID 66869312
tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate
CID 59149477
tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate
CID 138616083
tert-butyl N-(4-amino-6-chloro-1,3,5-triazin-2-yl)carbamate
CID 20624439
tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate
CID 145331321
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250
tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
CID 144692984
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid
CID 53416267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate (CID 151377326) is tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate is CN1CCN(c2nc3cnc(NC(=O)OC(C)(C)C)nc3n2Cl)CC1.
What is the InChIKey of tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate?
The InChIKey is ORRFYXXXDCYZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN7O2/c1-15(2,3)25-14(24)20-12-17-9-10-11(19-12)23(16)13(18-10)22-7-5-21(4)6-8-22/h9H,5-8H2,1-4H3,(H,17,19,20,24).
What are the key properties of tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate?
tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate has a molecular weight of 367.84 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate is sourced from PubChem (CID 151377326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).