tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate

C31H29BrN4O2 — CID 67991217

IUPACtert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c5cc(Br)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C31H29BrN4O2/c1-30(2,3)38-29(37)34-31(16-7-17-31)22-12-10-21(11-13-22)27-25(20-8-5-4-6-9-20)19-36-28(33-27)24-18-23(32)14-15-26(24)35-36/h4-6,8-15,18-19H,7,16-17H2,1-3H3,(H,34,37)
InChIKeyCQTXRHDPZVMIBW-UHFFFAOYSA-N
MW569.50 g/mol
LogP7.88
Rot. Bonds4

About tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 67991217) has the molecular formula C31H29BrN4O2 and a molecular weight of 569.50 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID67991217
Molecular FormulaC31H29BrN4O2
Molecular Weight569.50 g/mol
Exact Mass568.15
IUPAC Nametert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c5cc(Br)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C31H29BrN4O2/c1-30(2,3)38-29(37)34-31(16-7-17-31)22-12-10-21(11-13-22)27-25(20-8-5-4-6-9-20)19-36-28(33-27)24-18-23(32)14-15-26(24)35-36/h4-6,8-15,18-19H,7,16-17H2,1-3H3,(H,34,37)
InChIKeyCQTXRHDPZVMIBW-UHFFFAOYSA-N
XLogP7.88
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate
CID 86702544
tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 86702540
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
CID 66665427
tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
CID 137030092
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-(7-bromo-3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 66665545
tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
CID 86716498
methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate
CID 57378201
tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
CID 118473737
tert-butyl N-[1-[4-(6-ethyl-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 123698040
dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate
CID 172703829
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate (CID 67991217) is tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c5cc(Br)ccc5nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is CQTXRHDPZVMIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O2/c1-30(2,3)38-29(37)34-31(16-7-17-31)22-12-10-21(11-13-22)27-25(20-8-5-4-6-9-20)19-36-28(33-27)24-18-23(32)14-15-26(24)35-36/h4-6,8-15,18-19H,7,16-17H2,1-3H3,(H,34,37).
What are the key properties of tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 569.50 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 67991217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).