N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine

C29H37N5O2 — CID 168921979

IUPACN-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine
SMILESC/C=C\C(=C/C=C/CC)c1cc2nc(OCC(NC)c3cccc(C)c3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C29H37N5O2/c1-5-7-8-12-23(10-6-2)25-19-27-31-28(20-29(34(27)32-25)33-14-16-35-17-15-33)36-21-26(30-4)24-13-9-11-22(3)18-24/h6-13,18-20,26,30H,5,14-17,21H2,1-4H3/b8-7+,10-6-,23-12+
InChIKeySSNKIFJWTGBAHS-ROWQCATDSA-N
MW487.65 g/mol
LogP5.14
Rot. Bonds10

About N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine

N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine (PubChem CID 168921979) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine
PubChem CID168921979
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC NameN-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine
SMILESC/C=C\C(=C/C=C/CC)c1cc2nc(OCC(NC)c3cccc(C)c3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C29H37N5O2/c1-5-7-8-12-23(10-6-2)25-19-27-31-28(20-29(34(27)32-25)33-14-16-35-17-15-33)36-21-26(30-4)24-13-9-11-22(3)18-24/h6-13,18-20,26,30H,5,14-17,21H2,1-4H3/b8-7+,10-6-,23-12+
InChIKeySSNKIFJWTGBAHS-ROWQCATDSA-N
XLogP5.14
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine with MolForge

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Related Compounds

4-[5-methyl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168921751
trimethyl-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]stannane
CID 168921770
[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]methanamine
CID 168921720
4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168921714
4-[5-(3-nonan-3-ylpyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168921937
4-[5-(2-methyl-3-piperidin-3-yl-3H-pyrazol-1-yl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168921700
5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-yl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166165027
1-(3-methylphenoxy)-3-(morpholin-4-ylamino)propan-2-ol
CID 83021165
ethyl 7-morpholin-4-yl-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 155343157
1-(3-methylphenyl)-N-[(7-morpholin-4-yl-2-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine
CID 58530985
N,N-dimethyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166165086
4-morpholin-4-yl-6-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-N-(4-phenyl-1,3-oxazol-2-yl)furo[3,2-d]pyrimidin-2-amine
CID 166164854

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine?
The IUPAC name of N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine (CID 168921979) is N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine.
What is the SMILES notation for N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine?
The canonical SMILES for N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine is C/C=C\C(=C/C=C/CC)c1cc2nc(OCC(NC)c3cccc(C)c3)cc(N3CCOCC3)n2n1.
What is the InChIKey of N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine?
The InChIKey is SSNKIFJWTGBAHS-ROWQCATDSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-5-7-8-12-23(10-6-2)25-19-27-31-28(20-29(34(27)32-25)33-14-16-35-17-15-33)36-21-26(30-4)24-13-9-11-22(3)18-24/h6-13,18-20,26,30H,5,14-17,21H2,1-4H3/b8-7+,10-6-,23-12+.
What are the key properties of N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine?
N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine has a molecular weight of 487.65 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylphenyl)-2-[7-morpholin-4-yl-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]oxyethanamine is sourced from PubChem (CID 168921979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).