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

C23H24Cl2N10O4 — CID 118540115

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[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)N1CCOCC1c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C23H24Cl2N10O4/c1-23(2,3)39-22(37)33-6-7-38-12-16(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)
InChIKeyBUYRLKJVUFWWCF-UHFFFAOYSA-N
MW575.42 g/mol
LogP3.96
Rot. Bonds4

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

Tert-butyl 3-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate (PubChem CID 118540115) has the molecular formula C23H24Cl2N10O4 and a molecular weight of 575.42 g/mol. Its IUPAC name is tert-butyl 3-[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 3-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
PubChem CID118540115
Molecular FormulaC23H24Cl2N10O4
Molecular Weight575.42 g/mol
Exact Mass574.14
IUPAC Nametert-butyl 3-[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)N1CCOCC1c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C23H24Cl2N10O4/c1-23(2,3)39-22(37)33-6-7-38-12-16(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)
InChIKeyBUYRLKJVUFWWCF-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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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[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 3-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate (CID 118540115) is tert-butyl 3-[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 3-[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 3-[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)N1CCOCC1c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of Tert-butyl 3-[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 BUYRLKJVUFWWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N10O4/c1-23(2,3)39-22(37)33-6-7-38-12-16(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 3-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate?
Tert-butyl 3-[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 3-[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 118540115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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