2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine

C25H28N8 — CID 121357769

IUPAC2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1
InChIInChI=1S/C25H28N8/c1-32-14-18(11-28-32)16-4-3-5-17(6-16)23-27-13-22(19-12-29-33(2)15-19)24(31-23)30-21-9-25(10-21)7-20(26)8-25/h3-6,11-15,20-21H,7-10,26H2,1-2H3,(H,27,30,31)
InChIKeyYRWFHFFBWIAAFJ-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.63
Rot. Bonds5

About 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine

2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine (PubChem CID 121357769) has the molecular formula C25H28N8 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine.

Molecular Properties

Compound Name2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine
PubChem CID121357769
Molecular FormulaC25H28N8
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1
InChIInChI=1S/C25H28N8/c1-32-14-18(11-28-32)16-4-3-5-17(6-16)23-27-13-22(19-12-29-33(2)15-19)24(31-23)30-21-9-25(10-21)7-20(26)8-25/h3-6,11-15,20-21H,7-10,26H2,1-2H3,(H,27,30,31)
InChIKeyYRWFHFFBWIAAFJ-UHFFFAOYSA-N
XLogP3.63
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?
The IUPAC name of 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine (CID 121357769) is 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine.
What is the SMILES notation for 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?
The canonical SMILES for 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5(CC(N)C5)C4)n3)c2)cn1.
What is the InChIKey of 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?
The InChIKey is YRWFHFFBWIAAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8/c1-32-14-18(11-28-32)16-4-3-5-17(6-16)23-27-13-22(19-12-29-33(2)15-19)24(31-23)30-21-9-25(10-21)7-20(26)8-25/h3-6,11-15,20-21H,7-10,26H2,1-2H3,(H,27,30,31).
What are the key properties of 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine?
2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine has a molecular weight of 440.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]spiro[3.3]heptane-2,6-diamine is sourced from PubChem (CID 121357769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).