1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine

C33H28N4 — CID 57378412

IUPAC1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine
SMILESCc1ccc(-c2cccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c23)cc1
InChIInChI=1S/C33H28N4/c1-22-11-13-24(14-12-22)27-9-5-10-29-30(27)32-35-31(25-15-17-26(18-16-25)33(34)19-6-20-33)28(21-37(32)36-29)23-7-3-2-4-8-23/h2-5,7-18,21H,6,19-20,34H2,1H3
InChIKeyUVOADHKCGDYLSA-UHFFFAOYSA-N
MW480.62 g/mol
LogP7.53
Rot. Bonds4

About 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine

1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine (PubChem CID 57378412) has the molecular formula C33H28N4 and a molecular weight of 480.62 g/mol. Its IUPAC name is 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine
PubChem CID57378412
Molecular FormulaC33H28N4
Molecular Weight480.62 g/mol
Exact Mass480.23
IUPAC Name1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine
SMILESCc1ccc(-c2cccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c23)cc1
InChIInChI=1S/C33H28N4/c1-22-11-13-24(14-12-22)27-9-5-10-29-30(27)32-35-31(25-15-17-26(18-16-25)33(34)19-6-20-33)28(21-37(32)36-29)23-7-3-2-4-8-23/h2-5,7-18,21H,6,19-20,34H2,1H3
InChIKeyUVOADHKCGDYLSA-UHFFFAOYSA-N
XLogP7.53
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine (CID 57378412) is 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine is Cc1ccc(-c2cccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c23)cc1.
What is the InChIKey of 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine?
The InChIKey is UVOADHKCGDYLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4/c1-22-11-13-24(14-12-22)27-9-5-10-29-30(27)32-35-31(25-15-17-26(18-16-25)33(34)19-6-20-33)28(21-37(32)36-29)23-7-3-2-4-8-23/h2-5,7-18,21H,6,19-20,34H2,1H3.
What are the key properties of 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine?
1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine has a molecular weight of 480.62 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-(4-methylphenyl)-3-phenylpyrimido[1,2-b]indazol-2-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 57378412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).