N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride

C24H26ClN5O2 — CID 87889805

IUPACN-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride
SMILESCl.O.O=CN(c1ccccc1)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIInChI=1S/C24H23N5O.ClH.H2O/c30-17-29(19-12-6-2-7-13-19)24-26-21-16-20(18-10-4-1-5-11-18)25-22(21)23(27-24)28-14-8-3-9-15-28;;/h1-2,4-7,10-13,16-17,25H,3,8-9,14-15H2;1H;1H2
InChIKeyBTEQCULKYTUWIZ-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.51
Rot. Bonds5

About N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride

N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride (PubChem CID 87889805) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride
PubChem CID87889805
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC NameN-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride
SMILESCl.O.O=CN(c1ccccc1)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIInChI=1S/C24H23N5O.ClH.H2O/c30-17-29(19-12-6-2-7-13-19)24-26-21-16-20(18-10-4-1-5-11-18)25-22(21)23(27-24)28-14-8-3-9-15-28;;/h1-2,4-7,10-13,16-17,25H,3,8-9,14-15H2;1H;1H2
InChIKeyBTEQCULKYTUWIZ-UHFFFAOYSA-N
XLogP4.51
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 10685135
6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511378
6-(3,4-dimethylphenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 162331783
6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511076
6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 159260871
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 160836227
2-methyl-4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10786956
2-methyl-4-(2-methylpiperidin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10807285
6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 11793187
[4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate
CID 21129799
2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511203
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 11792634

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride?
The IUPAC name of N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride (CID 87889805) is N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride.
What is the SMILES notation for N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride?
The canonical SMILES for N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride is Cl.O.O=CN(c1ccccc1)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1.
What is the InChIKey of N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride?
The InChIKey is BTEQCULKYTUWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O.ClH.H2O/c30-17-29(19-12-6-2-7-13-19)24-26-21-16-20(18-10-4-1-5-11-18)25-22(21)23(27-24)28-14-8-3-9-15-28;;/h1-2,4-7,10-13,16-17,25H,3,8-9,14-15H2;1H;1H2.
What are the key properties of N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride?
N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride has a molecular weight of 451.96 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)formamide;hydrate;hydrochloride is sourced from PubChem (CID 87889805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).