tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate

C32H29N5O2 — CID 86702540

IUPACtert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c5cccc(C#N)c5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C32H29N5O2/c1-31(2,3)39-30(38)35-32(17-8-18-32)24-15-13-22(14-16-24)27-26(21-9-5-4-6-10-21)20-37-29(34-27)25-12-7-11-23(19-33)28(25)36-37/h4-7,9-16,20H,8,17-18H2,1-3H3,(H,35,38)
InChIKeyQDSSMHLJKFPTTJ-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.99
Rot. Bonds4

About tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 86702540) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID86702540
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Nametert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c5cccc(C#N)c5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C32H29N5O2/c1-31(2,3)39-30(38)35-32(17-8-18-32)24-15-13-22(14-16-24)27-26(21-9-5-4-6-10-21)20-37-29(34-27)25-12-7-11-23(19-33)28(25)36-37/h4-7,9-16,20H,8,17-18H2,1-3H3,(H,35,38)
InChIKeyQDSSMHLJKFPTTJ-UHFFFAOYSA-N
XLogP6.99
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 67991217
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-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 66823461
tert-butyl N-[1-[4-[1-(cyanomethyl)-2,2-dioxo-7-phenylpyrido[3,2-e][1,3,4]oxathiazin-6-yl]phenyl]cyclobutyl]carbamate
CID 86683607
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylic acid
CID 118221665
tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
CID 137030092
tert-butyl N-[1-[4-[1-(4-cyanobutyl)-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl]phenyl]cyclobutyl]carbamate
CID 123705666
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-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-(6-ethyl-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 123698040
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-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate (CID 86702540) is tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c5cccc(C#N)c5nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is QDSSMHLJKFPTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-31(2,3)39-30(38)35-32(17-8-18-32)24-15-13-22(14-16-24)27-26(21-9-5-4-6-10-21)20-37-29(34-27)25-12-7-11-23(19-33)28(25)36-37/h4-7,9-16,20H,8,17-18H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 515.62 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 86702540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).