1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine

C22H24N8 — CID 121357826

IUPAC1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(N)C4)n3)c2)cn1
InChIInChI=1S/C22H24N8/c1-29-7-6-20(28-29)19-12-24-21(27-22(19)26-18-9-17(23)10-18)15-5-3-4-14(8-15)16-11-25-30(2)13-16/h3-8,11-13,17-18H,9-10,23H2,1-2H3,(H,24,26,27)
InChIKeyFPPAEZQMHMCZAB-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.85
Rot. Bonds5

About 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine

1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine (PubChem CID 121357826) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine
PubChem CID121357826
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(N)C4)n3)c2)cn1
InChIInChI=1S/C22H24N8/c1-29-7-6-20(28-29)19-12-24-21(27-22(19)26-18-9-17(23)10-18)15-5-3-4-14(8-15)16-11-25-30(2)13-16/h3-8,11-13,17-18H,9-10,23H2,1-2H3,(H,24,26,27)
InChIKeyFPPAEZQMHMCZAB-UHFFFAOYSA-N
XLogP2.85
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine (CID 121357826) is 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(N)C4)n3)c2)cn1.
What is the InChIKey of 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine?
The InChIKey is FPPAEZQMHMCZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c1-29-7-6-20(28-29)19-12-24-21(27-22(19)26-18-9-17(23)10-18)15-5-3-4-14(8-15)16-11-25-30(2)13-16/h3-8,11-13,17-18H,9-10,23H2,1-2H3,(H,24,26,27).
What are the key properties of 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine?
1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine has a molecular weight of 400.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclobutane-1,3-diamine is sourced from PubChem (CID 121357826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).