4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline

C28H32N6O — CID 58531158

IUPAC4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline
SMILESCCCNc1ccc(-c2cc3nc(C/N=C/c4cccc(C)c4)cc(N4CCOCC4)n3n2)cc1
InChIInChI=1S/C28H32N6O/c1-3-11-30-24-9-7-23(8-10-24)26-18-27-31-25(20-29-19-22-6-4-5-21(2)16-22)17-28(34(27)32-26)33-12-14-35-15-13-33/h4-10,16-19,30H,3,11-15,20H2,1-2H3/b29-19+
InChIKeyDPAFMPBBMQIBFP-VUTHCHCSSA-N
MW468.61 g/mol
LogP4.98
Rot. Bonds8

About 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline

4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline (PubChem CID 58531158) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline.

Molecular Properties

Compound Name4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline
PubChem CID58531158
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline
SMILESCCCNc1ccc(-c2cc3nc(C/N=C/c4cccc(C)c4)cc(N4CCOCC4)n3n2)cc1
InChIInChI=1S/C28H32N6O/c1-3-11-30-24-9-7-23(8-10-24)26-18-27-31-25(20-29-19-22-6-4-5-21(2)16-22)17-28(34(27)32-26)33-12-14-35-15-13-33/h4-10,16-19,30H,3,11-15,20H2,1-2H3/b29-19+
InChIKeyDPAFMPBBMQIBFP-VUTHCHCSSA-N
XLogP4.98
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-N-[[2-(4-methylphenyl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]methanimine
CID 58531081
N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline
CID 58531113
1-(3-methylphenyl)-N-[(7-morpholin-4-yl-2-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine
CID 58530985
1-(3-methoxyphenyl)-N-[(7-morpholin-4-yl-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine
CID 58531133
2-(4-methylphenyl)-N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 76814775
2-(4-bromophenyl)-N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 76814765
1-(2-methylphenyl)-N-[(7-morpholin-4-yl-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine
CID 58531005
N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-amine
CID 171463185
N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 75216468
2-methyl-1-[2-[[6-[[(3-methylphenyl)methylideneamino]methyl]-4-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-3-propylguanidine
CID 58060487
N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 173486980
1-(3-methylphenyl)-N-[(8-morpholin-4-yl-2-pyridin-4-ylimidazo[1,2-b]pyridazin-6-yl)methyl]methanimine
CID 161314450

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline?
The IUPAC name of 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline (CID 58531158) is 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline.
What is the SMILES notation for 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline?
The canonical SMILES for 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline is CCCNc1ccc(-c2cc3nc(C/N=C/c4cccc(C)c4)cc(N4CCOCC4)n3n2)cc1.
What is the InChIKey of 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline?
The InChIKey is DPAFMPBBMQIBFP-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H32N6O/c1-3-11-30-24-9-7-23(8-10-24)26-18-27-31-25(20-29-19-22-6-4-5-21(2)16-22)17-28(34(27)32-26)33-12-14-35-15-13-33/h4-10,16-19,30H,3,11-15,20H2,1-2H3/b29-19+.
What are the key properties of 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline?
4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline has a molecular weight of 468.61 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline is sourced from PubChem (CID 58531158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).