2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid

C17H16N6O2 — CID 70739740

IUPAC2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCc3n[nH]c4c3CCC4)n2)c1
InChIInChI=1S/C17H16N6O2/c24-16(25)10-4-6-18-14(8-10)13-5-7-19-17(21-13)20-9-15-11-2-1-3-12(11)22-23-15/h4-8H,1-3,9H2,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyGGZNPHBRYXMUNR-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.06
Rot. Bonds5

About 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70739740) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70739740
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCc3n[nH]c4c3CCC4)n2)c1
InChIInChI=1S/C17H16N6O2/c24-16(25)10-4-6-18-14(8-10)13-5-7-19-17(21-13)20-9-15-11-2-1-3-12(11)22-23-15/h4-8H,1-3,9H2,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyGGZNPHBRYXMUNR-UHFFFAOYSA-N
XLogP2.06
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70739740) is 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(NCc3n[nH]c4c3CCC4)n2)c1.
What is the InChIKey of 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is GGZNPHBRYXMUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-16(25)10-4-6-18-14(8-10)13-5-7-19-17(21-13)20-9-15-11-2-1-3-12(11)22-23-15/h4-8H,1-3,9H2,(H,22,23)(H,24,25)(H,19,20,21).
What are the key properties of 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70739740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).