tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate

C19H22ClN5O2 — CID 170007411

IUPACtert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c4ncnc(Cl)c4c3c2)CC1
InChIInChI=1S/C19H22ClN5O2/c1-19(2,3)27-18(26)25-8-6-24(7-9-25)12-4-5-14-13(10-12)15-16(20)21-11-22-17(15)23-14/h4-5,10-11H,6-9H2,1-3H3,(H,21,22,23)
InChIKeyYRLJAAKIYYTQFE-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate

tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate (PubChem CID 170007411) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
PubChem CID170007411
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Nametert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c4ncnc(Cl)c4c3c2)CC1
InChIInChI=1S/C19H22ClN5O2/c1-19(2,3)27-18(26)25-8-6-24(7-9-25)12-4-5-14-13(10-12)15-16(20)21-11-22-17(15)23-14/h4-5,10-11H,6-9H2,1-3H3,(H,21,22,23)
InChIKeyYRLJAAKIYYTQFE-UHFFFAOYSA-N
XLogP3.82
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
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tert-butyl 4-[3-[(6-chloropyrimidin-4-yl)amino]phenyl]piperazine-1-carboxylate
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tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
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tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
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tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
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[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate (CID 170007411) is tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c4ncnc(Cl)c4c3c2)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate?
The InChIKey is YRLJAAKIYYTQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-19(2,3)27-18(26)25-8-6-24(7-9-25)12-4-5-14-13(10-12)15-16(20)21-11-22-17(15)23-14/h4-5,10-11H,6-9H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 170007411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).