(E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine

C20H23ClN8S — CID 143465099

IUPAC(E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine
SMILESCc1cc(/N=C2/NC(C3CCCNC3)=C(Cl)N3C(c4cnn(C)c4)=CCN=C23)sn1
InChIInChI=1S/C20H23ClN8S/c1-12-8-16(30-27-12)25-19-20-23-7-5-15(14-10-24-28(2)11-14)29(20)18(21)17(26-19)13-4-3-6-22-9-13/h5,8,10-11,13,22H,3-4,6-7,9H2,1-2H3,(H,25,26)
InChIKeyNMEWBNFFSVYQME-UHFFFAOYSA-N
MW442.98 g/mol
LogP2.98
Rot. Bonds3

About (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine

(E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine (PubChem CID 143465099) has the molecular formula C20H23ClN8S and a molecular weight of 442.98 g/mol. Its IUPAC name is (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine.

Molecular Properties

Compound Name(E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine
PubChem CID143465099
Molecular FormulaC20H23ClN8S
Molecular Weight442.98 g/mol
Exact Mass442.15
IUPAC Name(E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine
SMILESCc1cc(/N=C2/NC(C3CCCNC3)=C(Cl)N3C(c4cnn(C)c4)=CCN=C23)sn1
InChIInChI=1S/C20H23ClN8S/c1-12-8-16(30-27-12)25-19-20-23-7-5-15(14-10-24-28(2)11-14)29(20)18(21)17(26-19)13-4-3-6-22-9-13/h5,8,10-11,13,22H,3-4,6-7,9H2,1-2H3,(H,25,26)
InChIKeyNMEWBNFFSVYQME-UHFFFAOYSA-N
XLogP2.98
TPSA82.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine?
The IUPAC name of (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine (CID 143465099) is (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine.
What is the SMILES notation for (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine?
The canonical SMILES for (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine is Cc1cc(/N=C2/NC(C3CCCNC3)=C(Cl)N3C(c4cnn(C)c4)=CCN=C23)sn1.
What is the InChIKey of (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine?
The InChIKey is NMEWBNFFSVYQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8S/c1-12-8-16(30-27-12)25-19-20-23-7-5-15(14-10-24-28(2)11-14)29(20)18(21)17(26-19)13-4-3-6-22-9-13/h5,8,10-11,13,22H,3-4,6-7,9H2,1-2H3,(H,25,26).
What are the key properties of (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine?
(E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine has a molecular weight of 442.98 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-chloro-4-(1-methylpyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-7-piperidin-3-yl-2,8-dihydropyrazino[1,2-a]pyrimidin-9-imine is sourced from PubChem (CID 143465099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).