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

C33H28N4O — CID 67991241

IUPAC[4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol
SMILESNC1(c2ccc(-c3nc4c5cc(-c6ccc(CO)cc6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C33H28N4O/c34-33(17-4-18-33)27-14-11-25(12-15-27)31-29(24-5-2-1-3-6-24)20-37-32(35-31)28-19-26(13-16-30(28)36-37)23-9-7-22(21-38)8-10-23/h1-3,5-16,19-20,38H,4,17-18,21,34H2
InChIKeyLKRPPVKWYCTULH-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.71
Rot. Bonds5

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

[4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol (PubChem CID 67991241) has the molecular formula C33H28N4O and a molecular weight of 496.61 g/mol. Its IUPAC name is [4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol
PubChem CID67991241
Molecular FormulaC33H28N4O
Molecular Weight496.61 g/mol
Exact Mass496.23
IUPAC Name[4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol
SMILESNC1(c2ccc(-c3nc4c5cc(-c6ccc(CO)cc6)ccc5nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C33H28N4O/c34-33(17-4-18-33)27-14-11-25(12-15-27)31-29(24-5-2-1-3-6-24)20-37-32(35-31)28-19-26(13-16-30(28)36-37)23-9-7-22(21-38)8-10-23/h1-3,5-16,19-20,38H,4,17-18,21,34H2
InChIKeyLKRPPVKWYCTULH-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 [4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol?
The IUPAC name of [4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol (CID 67991241) is [4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol is NC1(c2ccc(-c3nc4c5cc(-c6ccc(CO)cc6)ccc5nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol?
The InChIKey is LKRPPVKWYCTULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O/c34-33(17-4-18-33)27-14-11-25(12-15-27)31-29(24-5-2-1-3-6-24)20-37-32(35-31)28-19-26(13-16-30(28)36-37)23-9-7-22(21-38)8-10-23/h1-3,5-16,19-20,38H,4,17-18,21,34H2.
What are the key properties of [4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol?
[4-[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 [4-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]phenyl]methanol is sourced from PubChem (CID 67991241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).