5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine

C23H26N8 — CID 121357842

IUPAC5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CCNC4)n3)c2)cn1
InChIInChI=1S/C23H26N8/c1-30-9-7-21(29-30)20-14-26-22(28-23(20)25-12-16-6-8-24-11-16)18-5-3-4-17(10-18)19-13-27-31(2)15-19/h3-5,7,9-10,13-16,24H,6,8,11-12H2,1-2H3,(H,25,26,28)
InChIKeyBORFUWYMIJRVOF-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.97
Rot. Bonds6

About 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine

5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 121357842) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine
PubChem CID121357842
Molecular FormulaC23H26N8
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CCNC4)n3)c2)cn1
InChIInChI=1S/C23H26N8/c1-30-9-7-21(29-30)20-14-26-22(28-23(20)25-12-16-6-8-24-11-16)18-5-3-4-17(10-18)19-13-27-31(2)15-19/h3-5,7,9-10,13-16,24H,6,8,11-12H2,1-2H3,(H,25,26,28)
InChIKeyBORFUWYMIJRVOF-UHFFFAOYSA-N
XLogP2.97
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine (CID 121357842) is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CCNC4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is BORFUWYMIJRVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8/c1-30-9-7-21(29-30)20-14-26-22(28-23(20)25-12-16-6-8-24-11-16)18-5-3-4-17(10-18)19-13-27-31(2)15-19/h3-5,7,9-10,13-16,24H,6,8,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine?
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 414.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 121357842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).