(3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine

C28H35N5 — CID 170020362

IUPAC(3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine
SMILESC=C/C=C(C)\N=C(C)\C(C)=C/C(=C\C)C1=CC(=C2CC2)N2C=C(C3CCNCC3)N=CC2=N1
InChIInChI=1S/C28H35N5/c1-6-8-20(4)31-21(5)19(3)15-22(7-2)25-16-27(24-9-10-24)33-18-26(30-17-28(33)32-25)23-11-13-29-14-12-23/h6-8,15-18,23,29H,1,9-14H2,2-5H3/b19-15-,20-8-,22-7+,31-21+
InChIKeyHQDLTEKVTFALAB-HMLARURVSA-N
MW441.62 g/mol
LogP6.00
Rot. Bonds6

About (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine

(3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine (PubChem CID 170020362) has the molecular formula C28H35N5 and a molecular weight of 441.62 g/mol. Its IUPAC name is (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine
PubChem CID170020362
Molecular FormulaC28H35N5
Molecular Weight441.62 g/mol
Exact Mass441.29
IUPAC Name(3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine
SMILESC=C/C=C(C)\N=C(C)\C(C)=C/C(=C\C)C1=CC(=C2CC2)N2C=C(C3CCNCC3)N=CC2=N1
InChIInChI=1S/C28H35N5/c1-6-8-20(4)31-21(5)19(3)15-22(7-2)25-16-27(24-9-10-24)33-18-26(30-17-28(33)32-25)23-11-13-29-14-12-23/h6-8,15-18,23,29H,1,9-14H2,2-5H3/b19-15-,20-8-,22-7+,31-21+
InChIKeyHQDLTEKVTFALAB-HMLARURVSA-N
XLogP6.00
TPSA52.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine?
The IUPAC name of (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine (CID 170020362) is (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine.
What is the SMILES notation for (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine?
The canonical SMILES for (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine is C=C/C=C(C)\N=C(C)\C(C)=C/C(=C\C)C1=CC(=C2CC2)N2C=C(C3CCNCC3)N=CC2=N1.
What is the InChIKey of (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine?
The InChIKey is HQDLTEKVTFALAB-HMLARURVSA-N. The full InChI is InChI=1S/C28H35N5/c1-6-8-20(4)31-21(5)19(3)15-22(7-2)25-16-27(24-9-10-24)33-18-26(30-17-28(33)32-25)23-11-13-29-14-12-23/h6-8,15-18,23,29H,1,9-14H2,2-5H3/b19-15-,20-8-,22-7+,31-21+.
What are the key properties of (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine?
(3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine has a molecular weight of 441.62 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(4-cyclopropylidene-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-2-yl)-3-methyl-N-[(2Z)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine is sourced from PubChem (CID 170020362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).