2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid

C19H16Cl2N10O4 — CID 118540254

IUPAC2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CN(C(=O)O)CCO1
InChIInChI=1S/C19H16Cl2N10O4/c20-11-5-10(7-23-17(11)31-24-1-2-25-31)26-18(32)27-12-8-22-15-6-14(21)28-30(15)16(12)13-9-29(19(33)34)3-4-35-13/h1-2,5-8,13H,3-4,9H2,(H,33,34)(H2,26,27,32)
InChIKeyKRXVHFUPTRZFJE-UHFFFAOYSA-N
MW519.31 g/mol
LogP2.71
Rot. Bonds4

About 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid

2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid (PubChem CID 118540254) has the molecular formula C19H16Cl2N10O4 and a molecular weight of 519.31 g/mol. Its IUPAC name is 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid
PubChem CID118540254
Molecular FormulaC19H16Cl2N10O4
Molecular Weight519.31 g/mol
Exact Mass518.07
IUPAC Name2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CN(C(=O)O)CCO1
InChIInChI=1S/C19H16Cl2N10O4/c20-11-5-10(7-23-17(11)31-24-1-2-25-31)26-18(32)27-12-8-22-15-6-14(21)28-30(15)16(12)13-9-29(19(33)34)3-4-35-13/h1-2,5-8,13H,3-4,9H2,(H,33,34)(H2,26,27,32)
InChIKeyKRXVHFUPTRZFJE-UHFFFAOYSA-N
XLogP2.71
TPSA164.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.31
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
CID 118540307
1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 142491552
[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate
CID 142800999
1-[2-chloro-7-(5-oxaspiro[2.4]heptan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540153
1-[2-chloro-7-[(1S)-1-[(3S)-oxolan-3-yl]oxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540121
1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540274
tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate
CID 166112667
1-(5-chloro-6-methoxy-3-pyridinyl)-3-[2-chloro-7-(5-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 118540309
(5S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600659
(12S)-4-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-12-methoxy-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-10-carboxamide
CID 156539707
(3S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-cyclopropyl-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539290
1-[2-chloro-7-[[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl-methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 166113024

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid (CID 118540254) is 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CN(C(=O)O)CCO1.
What is the InChIKey of 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid?
The InChIKey is KRXVHFUPTRZFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N10O4/c20-11-5-10(7-23-17(11)31-24-1-2-25-31)26-18(32)27-12-8-22-15-6-14(21)28-30(15)16(12)13-9-29(19(33)34)3-4-35-13/h1-2,5-8,13H,3-4,9H2,(H,33,34)(H2,26,27,32).
What are the key properties of 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid?
2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid has a molecular weight of 519.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylic acid is sourced from PubChem (CID 118540254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).