5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

C30H39BrN9O3P — CID 155427020

IUPAC5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C30H39BrN9O3P/c1-5-20-16-24(26(42-2)17-25(20)39-9-6-21(7-10-39)38-12-14-43-15-13-38)36-30-32-18-22(31)28(37-30)35-23-8-11-40-29(33-19-34-40)27(23)44(3,4)41/h8,11,16-19,21H,5-7,9-10,12-15H2,1-4H3,(H2,32,35,36,37)
InChIKeyZLNDQNMJQAFLDQ-UHFFFAOYSA-N
MW684.58 g/mol
LogP4.89
Rot. Bonds9

About 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 155427020) has the molecular formula C30H39BrN9O3P and a molecular weight of 684.58 g/mol. Its IUPAC name is 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID155427020
Molecular FormulaC30H39BrN9O3P
Molecular Weight684.58 g/mol
Exact Mass683.21
IUPAC Name5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C30H39BrN9O3P/c1-5-20-16-24(26(42-2)17-25(20)39-9-6-21(7-10-39)38-12-14-43-15-13-38)36-30-32-18-22(31)28(37-30)35-23-8-11-40-29(33-19-34-40)27(23)44(3,4)41/h8,11,16-19,21H,5-7,9-10,12-15H2,1-4H3,(H2,32,35,36,37)
InChIKeyZLNDQNMJQAFLDQ-UHFFFAOYSA-N
XLogP4.89
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 155427020) is 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZLNDQNMJQAFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN9O3P/c1-5-20-16-24(26(42-2)17-25(20)39-9-6-21(7-10-39)38-12-14-43-15-13-38)36-30-32-18-22(31)28(37-30)35-23-8-11-40-29(33-19-34-40)27(23)44(3,4)41/h8,11,16-19,21H,5-7,9-10,12-15H2,1-4H3,(H2,32,35,36,37).
What are the key properties of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 684.58 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155427020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).