5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

C28H30N6O — CID 151178418

IUPAC5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESC1=CN(c2ccc(C3COC3)cc2)CC=C1c1nc(N2CCNCC2)c2c(C3CC3)cncc2n1
InChIInChI=1S/C28H30N6O/c1-2-20(1)24-15-30-16-25-26(24)28(34-13-9-29-10-14-34)32-27(31-25)21-7-11-33(12-8-21)23-5-3-19(4-6-23)22-17-35-18-22/h3-8,11,15-16,20,22,29H,1-2,9-10,12-14,17-18H2
InChIKeyNDTNBONWSZYUSM-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.84
Rot. Bonds5

About 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 151178418) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
PubChem CID151178418
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESC1=CN(c2ccc(C3COC3)cc2)CC=C1c1nc(N2CCNCC2)c2c(C3CC3)cncc2n1
InChIInChI=1S/C28H30N6O/c1-2-20(1)24-15-30-16-25-26(24)28(34-13-9-29-10-14-34)32-27(31-25)21-7-11-33(12-8-21)23-5-3-19(4-6-23)22-17-35-18-22/h3-8,11,15-16,20,22,29H,1-2,9-10,12-14,17-18H2
InChIKeyNDTNBONWSZYUSM-UHFFFAOYSA-N
XLogP3.84
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The IUPAC name of 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (CID 151178418) is 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is C1=CN(c2ccc(C3COC3)cc2)CC=C1c1nc(N2CCNCC2)c2c(C3CC3)cncc2n1.
What is the InChIKey of 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The InChIKey is NDTNBONWSZYUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-2-20(1)24-15-30-16-25-26(24)28(34-13-9-29-10-14-34)32-27(31-25)21-7-11-33(12-8-21)23-5-3-19(4-6-23)22-17-35-18-22/h3-8,11,15-16,20,22,29H,1-2,9-10,12-14,17-18H2.
What are the key properties of 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 466.59 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[1-[4-(oxetan-3-yl)phenyl]-2H-pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 151178418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).