4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine

C26H34N6O — CID 168922167

IUPAC4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESC/C=C\C(=C/C=C/CC)C1C=C2N=C(n3ncc4c3CCCC4)C=C(N3CCOCC3)N2N1
InChIInChI=1S/C26H34N6O/c1-3-5-6-10-20(9-4-2)22-17-24-28-25(31-23-12-8-7-11-21(23)19-27-31)18-26(32(24)29-22)30-13-15-33-16-14-30/h4-6,9-10,17-19,22,29H,3,7-8,11-16H2,1-2H3/b6-5+,9-4-,20-10+
InChIKeyUYRGKBGMHSZJFT-IZZWFCNKSA-N
MW446.60 g/mol
LogP3.69
Rot. Bonds5

About 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine

4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 168922167) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine
PubChem CID168922167
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESC/C=C\C(=C/C=C/CC)C1C=C2N=C(n3ncc4c3CCCC4)C=C(N3CCOCC3)N2N1
InChIInChI=1S/C26H34N6O/c1-3-5-6-10-20(9-4-2)22-17-24-28-25(31-23-12-8-7-11-21(23)19-27-31)18-26(32(24)29-22)30-13-15-33-16-14-30/h4-6,9-10,17-19,22,29H,3,7-8,11-16H2,1-2H3/b6-5+,9-4-,20-10+
InChIKeyUYRGKBGMHSZJFT-IZZWFCNKSA-N
XLogP3.69
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 168922167) is 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine is C/C=C\C(=C/C=C/CC)C1C=C2N=C(n3ncc4c3CCCC4)C=C(N3CCOCC3)N2N1.
What is the InChIKey of 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The InChIKey is UYRGKBGMHSZJFT-IZZWFCNKSA-N. The full InChI is InChI=1S/C26H34N6O/c1-3-5-6-10-20(9-4-2)22-17-24-28-25(31-23-12-8-7-11-21(23)19-27-31)18-26(32(24)29-22)30-13-15-33-16-14-30/h4-6,9-10,17-19,22,29H,3,7-8,11-16H2,1-2H3/b6-5+,9-4-,20-10+.
What are the key properties of 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 446.60 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-5-(4,5,6,7-tetrahydroindazol-1-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 168922167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).