3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile

C33H25N5 — CID 57377871

IUPAC3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)c1
InChIInChI=1S/C33H25N5/c34-20-22-6-4-9-25(18-22)26-12-15-28-30(19-26)37-38-21-29(23-7-2-1-3-8-23)31(36-32(28)38)24-10-13-27(14-11-24)33(35)16-5-17-33/h1-4,6-15,18-19,21H,5,16-17,35H2
InChIKeyHKQRPNIRZQECPA-UHFFFAOYSA-N
MW491.60 g/mol
LogP7.09
Rot. Bonds4

About 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile

3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile (PubChem CID 57377871) has the molecular formula C33H25N5 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile
PubChem CID57377871
Molecular FormulaC33H25N5
Molecular Weight491.60 g/mol
Exact Mass491.21
IUPAC Name3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)c1
InChIInChI=1S/C33H25N5/c34-20-22-6-4-9-25(18-22)26-12-15-28-30(19-26)37-38-21-29(23-7-2-1-3-8-23)31(36-32(28)38)24-10-13-27(14-11-24)33(35)16-5-17-33/h1-4,6-15,18-19,21H,5,16-17,35H2
InChIKeyHKQRPNIRZQECPA-UHFFFAOYSA-N
XLogP7.09
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile?
The IUPAC name of 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile (CID 57377871) is 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile.
What is the SMILES notation for 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile?
The canonical SMILES for 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)c1.
What is the InChIKey of 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile?
The InChIKey is HKQRPNIRZQECPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N5/c34-20-22-6-4-9-25(18-22)26-12-15-28-30(19-26)37-38-21-29(23-7-2-1-3-8-23)31(36-32(28)38)24-10-13-27(14-11-24)33(35)16-5-17-33/h1-4,6-15,18-19,21H,5,16-17,35H2.
What are the key properties of 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile?
3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile has a molecular weight of 491.60 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]benzonitrile is sourced from PubChem (CID 57377871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).