3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol

C19H19ClN8O — CID 71166881

IUPAC3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
SMILESNCn1cc(-c2ccnc(NCCc3cnc[nH]3)n2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C19H19ClN8O/c20-13-5-12(6-15(29)7-13)18-16(9-28(10-21)27-18)17-2-4-24-19(26-17)23-3-1-14-8-22-11-25-14/h2,4-9,11,29H,1,3,10,21H2,(H,22,25)(H,23,24,26)
InChIKeyGSRONVFQSYKXMZ-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.66
Rot. Bonds7

About 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol

3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol (PubChem CID 71166881) has the molecular formula C19H19ClN8O and a molecular weight of 410.87 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
PubChem CID71166881
Molecular FormulaC19H19ClN8O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
SMILESNCn1cc(-c2ccnc(NCCc3cnc[nH]3)n2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C19H19ClN8O/c20-13-5-12(6-15(29)7-13)18-16(9-28(10-21)27-18)17-2-4-24-19(26-17)23-3-1-14-8-22-11-25-14/h2,4-9,11,29H,1,3,10,21H2,(H,22,25)(H,23,24,26)
InChIKeyGSRONVFQSYKXMZ-UHFFFAOYSA-N
XLogP2.66
TPSA130.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol?
The IUPAC name of 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol (CID 71166881) is 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol.
What is the SMILES notation for 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol?
The canonical SMILES for 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol is NCn1cc(-c2ccnc(NCCc3cnc[nH]3)n2)c(-c2cc(O)cc(Cl)c2)n1.
What is the InChIKey of 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol?
The InChIKey is GSRONVFQSYKXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN8O/c20-13-5-12(6-15(29)7-13)18-16(9-28(10-21)27-18)17-2-4-24-19(26-17)23-3-1-14-8-22-11-25-14/h2,4-9,11,29H,1,3,10,21H2,(H,22,25)(H,23,24,26).
What are the key properties of 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol?
3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol has a molecular weight of 410.87 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol is sourced from PubChem (CID 71166881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).