[3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol

C33H28N4O — CID 67991243

IUPAC[3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol
SMILESNC1(c2ccc(-c3nc4c5cc(-c6cccc(CO)c6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C33H28N4O/c34-33(16-5-17-33)27-13-10-24(11-14-27)31-29(23-7-2-1-3-8-23)20-37-32(35-31)28-19-26(12-15-30(28)36-37)25-9-4-6-22(18-25)21-38/h1-4,6-15,18-20,38H,5,16-17,21,34H2
InChIKeyZWBKDUHPTYRQOP-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.71
Rot. Bonds5

About [3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol

[3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol (PubChem CID 67991243) has the molecular formula C33H28N4O and a molecular weight of 496.61 g/mol. Its IUPAC name is [3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol
PubChem CID67991243
Molecular FormulaC33H28N4O
Molecular Weight496.61 g/mol
Exact Mass496.23
IUPAC Name[3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol
SMILESNC1(c2ccc(-c3nc4c5cc(-c6cccc(CO)c6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C33H28N4O/c34-33(16-5-17-33)27-13-10-24(11-14-27)31-29(23-7-2-1-3-8-23)20-37-32(35-31)28-19-26(12-15-30(28)36-37)25-9-4-6-22(18-25)21-38/h1-4,6-15,18-20,38H,5,16-17,21,34H2
InChIKeyZWBKDUHPTYRQOP-UHFFFAOYSA-N
XLogP6.71
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.71
H-Bond Donors ≤ 52
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-9-yl]phenyl]methanol?
The IUPAC name of [3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol (CID 67991243) is [3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol.
What is the SMILES notation for [3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol?
The canonical SMILES for [3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol is NC1(c2ccc(-c3nc4c5cc(-c6cccc(CO)c6)ccc5nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol?
The InChIKey is ZWBKDUHPTYRQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O/c34-33(16-5-17-33)27-13-10-24(11-14-27)31-29(23-7-2-1-3-8-23)20-37-32(35-31)28-19-26(12-15-30(28)36-37)25-9-4-6-22(18-25)21-38/h1-4,6-15,18-20,38H,5,16-17,21,34H2.
What are the key properties of [3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol?
[3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol has a molecular weight of 496.61 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 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-9-yl]phenyl]methanol is sourced from PubChem (CID 67991243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).