[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone

C34H33N6O+ — CID 123732959

IUPAC[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone
SMILESNC1(c2ccc(-c3nc4nc(N5CCN(C(=O)c6ccccc6)CC5)[nH+]cc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C34H32N6O/c35-34(16-7-17-34)28-14-12-25(13-15-28)30-29(24-8-3-1-4-9-24)22-27-23-36-33(38-31(27)37-30)40-20-18-39(19-21-40)32(41)26-10-5-2-6-11-26/h1-6,8-15,22-23H,7,16-21,35H2/p+1
InChIKeyGIVRFGNLFGVEIK-UHFFFAOYSA-O
MW541.68 g/mol
LogP5.08
Rot. Bonds5

About [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone

[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 123732959) has the molecular formula C34H33N6O+ and a molecular weight of 541.68 g/mol. Its IUPAC name is [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone
PubChem CID123732959
Molecular FormulaC34H33N6O+
Molecular Weight541.68 g/mol
Exact Mass541.27
IUPAC Name[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone
SMILESNC1(c2ccc(-c3nc4nc(N5CCN(C(=O)c6ccccc6)CC5)[nH+]cc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C34H32N6O/c35-34(16-7-17-34)28-14-12-25(13-15-28)30-29(24-8-3-1-4-9-24)22-27-23-36-33(38-31(27)37-30)40-20-18-39(19-21-40)32(41)26-10-5-2-6-11-26/h1-6,8-15,22-23H,7,16-21,35H2/p+1
InChIKeyGIVRFGNLFGVEIK-UHFFFAOYSA-O
XLogP5.08
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone (CID 123732959) is [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone is NC1(c2ccc(-c3nc4nc(N5CCN(C(=O)c6ccccc6)CC5)[nH+]cc4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is GIVRFGNLFGVEIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H32N6O/c35-34(16-7-17-34)28-14-12-25(13-15-28)30-29(24-8-3-1-4-9-24)22-27-23-36-33(38-31(27)37-30)40-20-18-39(19-21-40)32(41)26-10-5-2-6-11-26/h1-6,8-15,22-23H,7,16-21,35H2/p+1.
What are the key properties of [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone?
[4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 541.68 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[4-(1-aminocyclobutyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-3-ium-2-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 123732959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).