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

C31H38N6O3 — CID 58531113

IUPACN,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline
SMILESCOCCN(CCOC)c1ccc(-c2cc3nc(C/N=C/c4cccc(C)c4)cc(N4CCOCC4)n3n2)cc1
InChIInChI=1S/C31H38N6O3/c1-24-5-4-6-25(19-24)22-32-23-27-20-31(36-13-17-40-18-14-36)37-30(33-27)21-29(34-37)26-7-9-28(10-8-26)35(11-15-38-2)12-16-39-3/h4-10,19-22H,11-18,23H2,1-3H3/b32-22+
InChIKeySFZJWHJMWSJATK-WEMUVCOSSA-N
MW542.68 g/mol
LogP4.26
Rot. Bonds12

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

N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline (PubChem CID 58531113) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline.

Molecular Properties

Compound NameN,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline
PubChem CID58531113
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC NameN,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline
SMILESCOCCN(CCOC)c1ccc(-c2cc3nc(C/N=C/c4cccc(C)c4)cc(N4CCOCC4)n3n2)cc1
InChIInChI=1S/C31H38N6O3/c1-24-5-4-6-25(19-24)22-32-23-27-20-31(36-13-17-40-18-14-36)37-30(33-27)21-29(34-37)26-7-9-28(10-8-26)35(11-15-38-2)12-16-39-3/h4-10,19-22H,11-18,23H2,1-3H3/b32-22+
InChIKeySFZJWHJMWSJATK-WEMUVCOSSA-N
XLogP4.26
TPSA76.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-N-propylaniline
CID 58531158
1-(3-methoxyphenyl)-N-[(7-morpholin-4-yl-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine
CID 58531133
1-(3-methylphenyl)-N-[(7-morpholin-4-yl-2-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine
CID 58530985
1-(2-methylphenyl)-N-[(7-morpholin-4-yl-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine
CID 58531005
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-(3-methylphenyl)-N-[(8-morpholin-4-yl-2-pyridin-4-ylimidazo[1,2-b]pyridazin-6-yl)methyl]methanimine
CID 161314450
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-[[6-[2-(2-methyl-1,3-thiazol-5-yl)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methyl]methanimine
CID 58060439
1-(3-methylphenyl)-N-[[4-morpholin-4-yl-6-[2-(4-oxidomorpholin-4-ium-4-yl)ethoxy]-2-pyridinyl]methyl]methanimine
CID 58060217
N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-amine
CID 171463185

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline?
The IUPAC name of N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline (CID 58531113) is N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline.
What is the SMILES notation for N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline?
The canonical SMILES for N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline is COCCN(CCOC)c1ccc(-c2cc3nc(C/N=C/c4cccc(C)c4)cc(N4CCOCC4)n3n2)cc1.
What is the InChIKey of N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline?
The InChIKey is SFZJWHJMWSJATK-WEMUVCOSSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-24-5-4-6-25(19-24)22-32-23-27-20-31(36-13-17-40-18-14-36)37-30(33-27)21-29(34-37)26-7-9-28(10-8-26)35(11-15-38-2)12-16-39-3/h4-10,19-22H,11-18,23H2,1-3H3/b32-22+.
What are the key properties of N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline?
N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline has a molecular weight of 542.68 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxyethyl)-4-[5-[[(3-methylphenyl)methylideneamino]methyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]aniline is sourced from PubChem (CID 58531113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).