(5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C18H26N6O2 — CID 95202249

IUPAC(5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1cnc(NC)nc1)C2
InChIInChI=1S/C18H26N6O2/c1-4-7-24-15-6-5-13(8-14(15)16(22-24)17(25)26)23(3)11-12-9-20-18(19-2)21-10-12/h9-10,13H,4-8,11H2,1-3H3,(H,25,26)(H,19,20,21)/t13-/m1/s1
InChIKeyXCUQSKMQFLWPGS-CYBMUJFWSA-N
MW358.45 g/mol
LogP1.81
Rot. Bonds7

About (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95202249) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95202249
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name(5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1cnc(NC)nc1)C2
InChIInChI=1S/C18H26N6O2/c1-4-7-24-15-6-5-13(8-14(15)16(22-24)17(25)26)23(3)11-12-9-20-18(19-2)21-10-12/h9-10,13H,4-8,11H2,1-3H3,(H,25,26)(H,19,20,21)/t13-/m1/s1
InChIKeyXCUQSKMQFLWPGS-CYBMUJFWSA-N
XLogP1.81
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95202249) is (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1cnc(NC)nc1)C2.
What is the InChIKey of (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is XCUQSKMQFLWPGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-4-7-24-15-6-5-13(8-14(15)16(22-24)17(25)26)23(3)11-12-9-20-18(19-2)21-10-12/h9-10,13H,4-8,11H2,1-3H3,(H,25,26)(H,19,20,21)/t13-/m1/s1.
What are the key properties of (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 358.45 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95202249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).