4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine

C22H15N9 — CID 162683464

IUPAC4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine
SMILESC(#Cc1ccnc(-c2ccnc(NCc3ncccn3)n2)n1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C22H15N9/c1-8-23-20(24-9-1)14-27-22-26-11-7-19(30-22)21-25-10-6-17(29-21)4-2-15-3-5-18-16(12-15)13-28-31-18/h1,3,5-13H,14H2,(H,28,31)(H,26,27,30)
InChIKeyBWRNDPGAGCPOFT-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.61
Rot. Bonds4

About 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine

4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine (PubChem CID 162683464) has the molecular formula C22H15N9 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine
PubChem CID162683464
Molecular FormulaC22H15N9
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine
SMILESC(#Cc1ccnc(-c2ccnc(NCc3ncccn3)n2)n1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C22H15N9/c1-8-23-20(24-9-1)14-27-22-26-11-7-19(30-22)21-25-10-6-17(29-21)4-2-15-3-5-18-16(12-15)13-28-31-18/h1,3,5-13H,14H2,(H,28,31)(H,26,27,30)
InChIKeyBWRNDPGAGCPOFT-UHFFFAOYSA-N
XLogP2.61
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine (CID 162683464) is 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine is C(#Cc1ccnc(-c2ccnc(NCc3ncccn3)n2)n1)c1ccc2[nH]ncc2c1.
What is the InChIKey of 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is BWRNDPGAGCPOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N9/c1-8-23-20(24-9-1)14-27-22-26-11-7-19(30-22)21-25-10-6-17(29-21)4-2-15-3-5-18-16(12-15)13-28-31-18/h1,3,5-13H,14H2,(H,28,31)(H,26,27,30).
What are the key properties of 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine?
4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 405.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 162683464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).