4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine

C31H34N12O — CID 141170194

IUPAC4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine
SMILESC1=CN(C2=C(c3ncccn3)/C(N3CCNCC3)=C(c3cnccn3)\C=N/C(N3CCOCC3)=C\2c2cccnn2)CNC1
InChIInChI=1S/C31H34N12O/c1-4-24(40-39-8-1)26-29(43-13-3-5-34-22-43)27(30-36-6-2-7-37-30)28(41-14-11-32-12-15-41)23(25-21-33-9-10-35-25)20-38-31(26)42-16-18-44-19-17-42/h1-4,6-10,13,20-21,32,34H,5,11-12,14-19,22H2/b23-20-,28-23-,28-27-,29-26+,29-27-,31-26+,38-20-,38-31+
InChIKeyNVUYKFZCWBIVNX-KIIJZOPXSA-N
MW590.70 g/mol
LogP1.25
Rot. Bonds6

About 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine

4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine (PubChem CID 141170194) has the molecular formula C31H34N12O and a molecular weight of 590.70 g/mol. Its IUPAC name is 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine.

Molecular Properties

Compound Name4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine
PubChem CID141170194
Molecular FormulaC31H34N12O
Molecular Weight590.70 g/mol
Exact Mass590.30
IUPAC Name4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine
SMILESC1=CN(C2=C(c3ncccn3)/C(N3CCNCC3)=C(c3cnccn3)\C=N/C(N3CCOCC3)=C\2c2cccnn2)CNC1
InChIInChI=1S/C31H34N12O/c1-4-24(40-39-8-1)26-29(43-13-3-5-34-22-43)27(30-36-6-2-7-37-30)28(41-14-11-32-12-15-41)23(25-21-33-9-10-35-25)20-38-31(26)42-16-18-44-19-17-42/h1-4,6-10,13,20-21,32,34H,5,11-12,14-19,22H2/b23-20-,28-23-,28-27-,29-26+,29-27-,31-26+,38-20-,38-31+
InChIKeyNVUYKFZCWBIVNX-KIIJZOPXSA-N
XLogP1.25
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11554196
N-[1-(2-ethoxyethyl)-3-ethyl-5-(piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]pyridin-2-amine
CID 11560313
5-[4-(Aminomethyl)-1-piperidinyl]-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11568346
5-(4-aminopiperidin-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11575452
1-(2-ethoxyethyl)-3-ethyl-N5-(1-methylpiperidin-4-yl)-N7-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 11647832
1-(2-ethoxyethyl)-3-methyl-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11682414
1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 46887035
1-(2-ethoxyethyl)-3-ethyl-5-(4-methylpiperazin-1-yl)-N-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46888560
1-(2-ethoxyethyl)-3-ethyl-N7-(4-methylpyridin-2-yl)-N5-(piperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888595
1-(2-ethoxyethyl)-3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888597
1-(2-ethoxyethyl)-3-ethyl-N7-(4-methylpyridin-2-yl)-N5-(piperidin-4-ylmethyl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888659
3-ethyl-5-(piperazin-1-yl)-N-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46830325

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine?
The IUPAC name of 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine (CID 141170194) is 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine.
What is the SMILES notation for 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine?
The canonical SMILES for 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine is C1=CN(C2=C(c3ncccn3)/C(N3CCNCC3)=C(c3cnccn3)\C=N/C(N3CCOCC3)=C\2c2cccnn2)CNC1.
What is the InChIKey of 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine?
The InChIKey is NVUYKFZCWBIVNX-KIIJZOPXSA-N. The full InChI is InChI=1S/C31H34N12O/c1-4-24(40-39-8-1)26-29(43-13-3-5-34-22-43)27(30-36-6-2-7-37-30)28(41-14-11-32-12-15-41)23(25-21-33-9-10-35-25)20-38-31(26)42-16-18-44-19-17-42/h1-4,6-10,13,20-21,32,34H,5,11-12,14-19,22H2/b23-20-,28-23-,28-27-,29-26+,29-27-,31-26+,38-20-,38-31+.
What are the key properties of 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine?
4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine has a molecular weight of 590.70 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,2E,4Z,6Z)-4-(2,6-dihydro-1H-pyrimidin-3-yl)-6-piperazin-1-yl-7-pyrazin-2-yl-3-pyridazin-3-yl-5-pyrimidin-2-ylazocin-2-yl]morpholine is sourced from PubChem (CID 141170194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).