5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine

C28H30F2N8 — CID 134331082

IUPAC5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine
SMILESC=c1nc(-c2ccnc(Nc3nc(F)c(C4CC4)cc3F)c2)nc(N2CCNCC2)/c1=C(/C=N/C)C1CC1
InChIInChI=1S/C28H30F2N8/c1-16-24(21(15-31-2)18-5-6-18)28(38-11-9-32-10-12-38)37-26(34-16)19-7-8-33-23(13-19)35-27-22(29)14-20(17-3-4-17)25(30)36-27/h7-8,13-15,17-18,32H,1,3-6,9-12H2,2H3,(H,33,35,36)/b24-21-,31-15+
InChIKeyZUAYYIKLAJOCSF-BIGPURDXSA-N
MW516.60 g/mol
LogP2.91
Rot. Bonds7

About 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine

5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine (PubChem CID 134331082) has the molecular formula C28H30F2N8 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine.

Molecular Properties

Compound Name5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine
PubChem CID134331082
Molecular FormulaC28H30F2N8
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine
SMILESC=c1nc(-c2ccnc(Nc3nc(F)c(C4CC4)cc3F)c2)nc(N2CCNCC2)/c1=C(/C=N/C)C1CC1
InChIInChI=1S/C28H30F2N8/c1-16-24(21(15-31-2)18-5-6-18)28(38-11-9-32-10-12-38)37-26(34-16)19-7-8-33-23(13-19)35-27-22(29)14-20(17-3-4-17)25(30)36-27/h7-8,13-15,17-18,32H,1,3-6,9-12H2,2H3,(H,33,35,36)/b24-21-,31-15+
InChIKeyZUAYYIKLAJOCSF-BIGPURDXSA-N
XLogP2.91
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine?
The IUPAC name of 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine (CID 134331082) is 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine.
What is the SMILES notation for 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine?
The canonical SMILES for 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine is C=c1nc(-c2ccnc(Nc3nc(F)c(C4CC4)cc3F)c2)nc(N2CCNCC2)/c1=C(/C=N/C)C1CC1.
What is the InChIKey of 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine?
The InChIKey is ZUAYYIKLAJOCSF-BIGPURDXSA-N. The full InChI is InChI=1S/C28H30F2N8/c1-16-24(21(15-31-2)18-5-6-18)28(38-11-9-32-10-12-38)37-26(34-16)19-7-8-33-23(13-19)35-27-22(29)14-20(17-3-4-17)25(30)36-27/h7-8,13-15,17-18,32H,1,3-6,9-12H2,2H3,(H,33,35,36)/b24-21-,31-15+.
What are the key properties of 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine?
5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine has a molecular weight of 516.60 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[4-[(5E)-5-(1-cyclopropyl-2-methyliminoethylidene)-4-methylidene-6-piperazin-1-ylpyrimidin-2-yl]-2-pyridinyl]-3,6-difluoropyridin-2-amine is sourced from PubChem (CID 134331082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).