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

C19H16Cl2N10O4 — CID 142800999

IUPAC[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1OC(=O)N1CCOCC1
InChIInChI=1S/C19H16Cl2N10O4/c20-12-7-11(9-23-16(12)31-24-1-2-25-31)26-18(32)27-13-10-22-15-8-14(21)28-30(15)17(13)35-19(33)29-3-5-34-6-4-29/h1-2,7-10H,3-6H2,(H2,26,27,32)
InChIKeyJUYPPEPGTHYLQP-UHFFFAOYSA-N
MW519.31 g/mol
LogP2.49
Rot. Bonds4

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

[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate (PubChem CID 142800999) has the molecular formula C19H16Cl2N10O4 and a molecular weight of 519.31 g/mol. Its IUPAC name is [2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate
PubChem CID142800999
Molecular FormulaC19H16Cl2N10O4
Molecular Weight519.31 g/mol
Exact Mass518.07
IUPAC Name[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1OC(=O)N1CCOCC1
InChIInChI=1S/C19H16Cl2N10O4/c20-12-7-11(9-23-16(12)31-24-1-2-25-31)26-18(32)27-13-10-22-15-8-14(21)28-30(15)17(13)35-19(33)29-3-5-34-6-4-29/h1-2,7-10H,3-6H2,(H2,26,27,32)
InChIKeyJUYPPEPGTHYLQP-UHFFFAOYSA-N
XLogP2.49
TPSA153.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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-[(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-(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-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 142491552
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
1-[2-chloro-7-[1-(dimethylamino)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540249
1-[7-[(1S)-1-(1-acetylpyrrolidin-3-yl)oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 129117086
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
2-[2-[2-[2-[3-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 139433377
(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
(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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate?
The IUPAC name of [2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate (CID 142800999) is [2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate.
What is the SMILES notation for [2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1OC(=O)N1CCOCC1.
What is the InChIKey of [2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate?
The InChIKey is JUYPPEPGTHYLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N10O4/c20-12-7-11(9-23-16(12)31-24-1-2-25-31)26-18(32)27-13-10-22-15-8-14(21)28-30(15)17(13)35-19(33)29-3-5-34-6-4-29/h1-2,7-10H,3-6H2,(H2,26,27,32).
What are the key properties of [2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate?
[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate has a molecular weight of 519.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl] morpholine-4-carboxylate is sourced from PubChem (CID 142800999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).