N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C28H29N5O2 — CID 28640559

IUPACN-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCOc1ccc(CN2CC=C(c3ccccc3)CC2)cc1)c1cc2ncccn2n1
InChIInChI=1S/C28H29N5O2/c34-28(26-20-27-29-14-4-16-33(27)31-26)30-15-5-19-35-25-10-8-22(9-11-25)21-32-17-12-24(13-18-32)23-6-2-1-3-7-23/h1-4,6-12,14,16,20H,5,13,15,17-19,21H2,(H,30,34)
InChIKeyWQXWLNUIFOPOLF-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.22
Rot. Bonds9

About N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 28640559) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID28640559
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCOc1ccc(CN2CC=C(c3ccccc3)CC2)cc1)c1cc2ncccn2n1
InChIInChI=1S/C28H29N5O2/c34-28(26-20-27-29-14-4-16-33(27)31-26)30-15-5-19-35-25-10-8-22(9-11-25)21-32-17-12-24(13-18-32)23-6-2-1-3-7-23/h1-4,6-12,14,16,20H,5,13,15,17-19,21H2,(H,30,34)
InChIKeyWQXWLNUIFOPOLF-UHFFFAOYSA-N
XLogP4.22
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 28640559) is N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCCOc1ccc(CN2CC=C(c3ccccc3)CC2)cc1)c1cc2ncccn2n1.
What is the InChIKey of N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WQXWLNUIFOPOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c34-28(26-20-27-29-14-4-16-33(27)31-26)30-15-5-19-35-25-10-8-22(9-11-25)21-32-17-12-24(13-18-32)23-6-2-1-3-7-23/h1-4,6-12,14,16,20H,5,13,15,17-19,21H2,(H,30,34).
What are the key properties of N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 28640559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).