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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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).