N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine

C24H26N8 — CID 121357972

IUPACN-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5CCC4N5)n3)c2)cn1
InChIInChI=1S/C24H26N8/c1-31-13-17(10-26-31)15-4-3-5-16(8-15)23-25-12-20(18-11-27-32(2)14-18)24(30-23)29-22-9-19-6-7-21(22)28-19/h3-5,8,10-14,19,21-22,28H,6-7,9H2,1-2H3,(H,25,29,30)
InChIKeyKVYKIXYSWVIKMR-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.25
Rot. Bonds5

About N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine

N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine (PubChem CID 121357972) has the molecular formula C24H26N8 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine
PubChem CID121357972
Molecular FormulaC24H26N8
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC NameN-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5CCC4N5)n3)c2)cn1
InChIInChI=1S/C24H26N8/c1-31-13-17(10-26-31)15-4-3-5-16(8-15)23-25-12-20(18-11-27-32(2)14-18)24(30-23)29-22-9-19-6-7-21(22)28-19/h3-5,8,10-14,19,21-22,28H,6-7,9H2,1-2H3,(H,25,29,30)
InChIKeyKVYKIXYSWVIKMR-UHFFFAOYSA-N
XLogP3.25
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine (CID 121357972) is N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC5CCC4N5)n3)c2)cn1.
What is the InChIKey of N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
The InChIKey is KVYKIXYSWVIKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8/c1-31-13-17(10-26-31)15-4-3-5-16(8-15)23-25-12-20(18-11-27-32(2)14-18)24(30-23)29-22-9-19-6-7-21(22)28-19/h3-5,8,10-14,19,21-22,28H,6-7,9H2,1-2H3,(H,25,29,30).
What are the key properties of N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine has a molecular weight of 426.53 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]-7-azabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 121357972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).