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

C29H37Cl2N11O8 — CID 139433377

IUPAC2-[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
SMILESCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)CCOCCOCCOCCOCCNC(=O)O
InChIInChI=1S/C29H37Cl2N11O8/c1-19(40(2)25(43)3-7-47-9-11-49-13-14-50-12-10-48-8-6-32-29(45)46)26-22(18-33-24-16-23(31)39-41(24)26)38-28(44)37-20-15-21(30)27(34-17-20)42-35-4-5-36-42/h4-5,15-19,32H,3,6-14H2,1-2H3,(H,45,46)(H2,37,38,44)
InChIKeyZBLPCRJNJMDYBH-UHFFFAOYSA-N
MW738.59 g/mol
LogP2.90
Rot. Bonds20

About 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

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 (PubChem CID 139433377) has the molecular formula C29H37Cl2N11O8 and a molecular weight of 738.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139433377
Molecular FormulaC29H37Cl2N11O8
Molecular Weight738.59 g/mol
Exact Mass737.22
IUPAC Name2-[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
SMILESCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)CCOCCOCCOCCOCCNC(=O)O
InChIInChI=1S/C29H37Cl2N11O8/c1-19(40(2)25(43)3-7-47-9-11-49-13-14-50-12-10-48-8-6-32-29(45)46)26-22(18-33-24-16-23(31)39-41(24)26)38-28(44)37-20-15-21(30)27(34-17-20)42-35-4-5-36-42/h4-5,15-19,32H,3,6-14H2,1-2H3,(H,45,46)(H2,37,38,44)
InChIKeyZBLPCRJNJMDYBH-UHFFFAOYSA-N
XLogP2.90
TPSA221.48 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.59
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)CCOCCOCCOCCOCCNC(=O)O.
What is the InChIKey of 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?
The InChIKey is ZBLPCRJNJMDYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N11O8/c1-19(40(2)25(43)3-7-47-9-11-49-13-14-50-12-10-48-8-6-32-29(45)46)26-22(18-33-24-16-23(31)39-41(24)26)38-28(44)37-20-15-21(30)27(34-17-20)42-35-4-5-36-42/h4-5,15-19,32H,3,6-14H2,1-2H3,(H,45,46)(H2,37,38,44).
What are the key properties of 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?
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 has a molecular weight of 738.59 g/mol, XLogP of 2.90, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139433377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).