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

C23H24Cl2N10O4 — CID 118540307

IUPACtert-butyl 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc3cc(Cl)nn23)C1
InChIInChI=1S/C23H24Cl2N10O4/c1-23(2,3)39-22(37)33-6-7-38-16(12-33)19-15(11-26-18-9-17(25)32-34(18)19)31-21(36)30-13-8-14(24)20(27-10-13)35-28-4-5-29-35/h4-5,8-11,16H,6-7,12H2,1-3H3,(H2,30,31,36)
InChIKeyXNMBVECXAABCEJ-UHFFFAOYSA-N
MW575.42 g/mol
LogP3.96
Rot. Bonds4

About 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

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 (PubChem CID 118540307) has the molecular formula C23H24Cl2N10O4 and a molecular weight of 575.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
PubChem CID118540307
Molecular FormulaC23H24Cl2N10O4
Molecular Weight575.42 g/mol
Exact Mass574.14
IUPAC Nametert-butyl 2-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc3cc(Cl)nn23)C1
InChIInChI=1S/C23H24Cl2N10O4/c1-23(2,3)39-22(37)33-6-7-38-16(12-33)19-15(11-26-18-9-17(25)32-34(18)19)31-21(36)30-13-8-14(24)20(27-10-13)35-28-4-5-29-35/h4-5,8-11,16H,6-7,12H2,1-3H3,(H2,30,31,36)
InChIKeyXNMBVECXAABCEJ-UHFFFAOYSA-N
XLogP3.96
TPSA153.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.42
LogP ≤ 53.96
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
[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-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 142491552
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-[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-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540274
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
1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 142408614
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
CID 162655394
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCOC(c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc3cc(Cl)nn23)C1.
What is the InChIKey of 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?
The InChIKey is XNMBVECXAABCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N10O4/c1-23(2,3)39-22(37)33-6-7-38-16(12-33)19-15(11-26-18-9-17(25)32-34(18)19)31-21(36)30-13-8-14(24)20(27-10-13)35-28-4-5-29-35/h4-5,8-11,16H,6-7,12H2,1-3H3,(H2,30,31,36).
What are the key properties of 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?
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 has a molecular weight of 575.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118540307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).