5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine

C21H26N8O — CID 23648870

IUPAC5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine
SMILESCOc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1N1CCc2nc[nH]c2C1
InChIInChI=1S/C21H26N8O/c1-30-19-12-23-21(27-20(19)29-9-6-17-18(13-29)25-14-24-17)26-15-2-4-16(5-3-15)28-10-7-22-8-11-28/h2-5,12,14,22H,6-11,13H2,1H3,(H,24,25)(H,23,26,27)
InChIKeySALKNKTXOPBTPP-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.92
Rot. Bonds5

About 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine

5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine (PubChem CID 23648870) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine
PubChem CID23648870
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine
SMILESCOc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1N1CCc2nc[nH]c2C1
InChIInChI=1S/C21H26N8O/c1-30-19-12-23-21(27-20(19)29-9-6-17-18(13-29)25-14-24-17)26-15-2-4-16(5-3-15)28-10-7-22-8-11-28/h2-5,12,14,22H,6-11,13H2,1H3,(H,24,25)(H,23,26,27)
InChIKeySALKNKTXOPBTPP-UHFFFAOYSA-N
XLogP1.92
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine?
The IUPAC name of 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine (CID 23648870) is 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine?
The canonical SMILES for 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine is COc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1N1CCc2nc[nH]c2C1.
What is the InChIKey of 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine?
The InChIKey is SALKNKTXOPBTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-30-19-12-23-21(27-20(19)29-9-6-17-18(13-29)25-14-24-17)26-15-2-4-16(5-3-15)28-10-7-22-8-11-28/h2-5,12,14,22H,6-11,13H2,1H3,(H,24,25)(H,23,26,27).
What are the key properties of 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine?
5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine has a molecular weight of 406.49 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 23648870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).