tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate

C16H17ClN4O2 — CID 156876944

IUPACtert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c2ccc(Cl)cc2c2c(N)ncnc21
InChIInChI=1S/C16H17ClN4O2/c1-16(2,3)23-12(22)7-21-11-5-4-9(17)6-10(11)13-14(18)19-8-20-15(13)21/h4-6,8H,7H2,1-3H3,(H2,18,19,20)
InChIKeyPUWRAGNXPVKCTC-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate

tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate (PubChem CID 156876944) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate
PubChem CID156876944
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Nametert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c2ccc(Cl)cc2c2c(N)ncnc21
InChIInChI=1S/C16H17ClN4O2/c1-16(2,3)23-12(22)7-21-11-5-4-9(17)6-10(11)13-14(18)19-8-20-15(13)21/h4-6,8H,7H2,1-3H3,(H2,18,19,20)
InChIKeyPUWRAGNXPVKCTC-UHFFFAOYSA-N
XLogP3.16
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
CID 156876855
tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate
CID 166518224
tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 166518017
tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 156876801
4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid
CID 175364083
tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate
CID 166517846
methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
CID 156876931
(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate
CID 156877098
tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
CID 129217032
2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid
CID 156876796
butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate
CID 175857527
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 156877045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate?
The IUPAC name of tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate (CID 156876944) is tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate is CC(C)(C)OC(=O)Cn1c2ccc(Cl)cc2c2c(N)ncnc21.
What is the InChIKey of tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate?
The InChIKey is PUWRAGNXPVKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-16(2,3)23-12(22)7-21-11-5-4-9(17)6-10(11)13-14(18)19-8-20-15(13)21/h4-6,8H,7H2,1-3H3,(H2,18,19,20).
What are the key properties of tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate?
tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate has a molecular weight of 332.79 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate is sourced from PubChem (CID 156876944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).