tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

C26H25ClFN7O4 — CID 129251764

IUPACtert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(Nc2ccc(F)nc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C26H25ClFN7O4/c1-26(2,3)39-25(38)35-15(11-16-17(27)7-6-8-18(16)35)13-34-22(36)20-21(33(5)24(34)37)31-23(32(20)4)30-14-9-10-19(28)29-12-14/h6-12H,13H2,1-5H3,(H,30,31)
InChIKeyUDVXCXHPUQGVPH-UHFFFAOYSA-N
MW553.98 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129251764) has the molecular formula C26H25ClFN7O4 and a molecular weight of 553.98 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
PubChem CID129251764
Molecular FormulaC26H25ClFN7O4
Molecular Weight553.98 g/mol
Exact Mass553.16
IUPAC Nametert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(Nc2ccc(F)nc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C26H25ClFN7O4/c1-26(2,3)39-25(38)35-15(11-16-17(27)7-6-8-18(16)35)13-34-22(36)20-21(33(5)24(34)37)31-23(32(20)4)30-14-9-10-19(28)29-12-14/h6-12H,13H2,1-5H3,(H,30,31)
InChIKeyUDVXCXHPUQGVPH-UHFFFAOYSA-N
XLogP4.15
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.98
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129251764) is tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(Nc2ccc(F)nc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is UDVXCXHPUQGVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7O4/c1-26(2,3)39-25(38)35-15(11-16-17(27)7-6-8-18(16)35)13-34-22(36)20-21(33(5)24(34)37)31-23(32(20)4)30-14-9-10-19(28)29-12-14/h6-12H,13H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 553.98 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129251764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).