methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate

C29H26F2N8O5 — CID 69255348

IUPACmethyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)OC)c2c(N)nc(-n3nc(Cc4ccccc4F)c4ncc(F)cc43)nc2N)c(OC)c1
InChIInChI=1S/C29H26F2N8O5/c1-42-22-11-16(27(40)43-2)8-9-17(22)14-38(29(41)44-3)24-25(32)35-28(36-26(24)33)39-21-12-18(30)13-34-23(21)20(37-39)10-15-6-4-5-7-19(15)31/h4-9,11-13H,10,14H2,1-3H3,(H4,32,33,35,36)
InChIKeyYRWWIQMRVUPWHX-UHFFFAOYSA-N
MW604.57 g/mol
LogP3.81
Rot. Bonds8

About methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate

methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate (PubChem CID 69255348) has the molecular formula C29H26F2N8O5 and a molecular weight of 604.57 g/mol. Its IUPAC name is methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate
PubChem CID69255348
Molecular FormulaC29H26F2N8O5
Molecular Weight604.57 g/mol
Exact Mass604.20
IUPAC Namemethyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)OC)c2c(N)nc(-n3nc(Cc4ccccc4F)c4ncc(F)cc43)nc2N)c(OC)c1
InChIInChI=1S/C29H26F2N8O5/c1-42-22-11-16(27(40)43-2)8-9-17(22)14-38(29(41)44-3)24-25(32)35-28(36-26(24)33)39-21-12-18(30)13-34-23(21)20(37-39)10-15-6-4-5-7-19(15)31/h4-9,11-13H,10,14H2,1-3H3,(H4,32,33,35,36)
InChIKeyYRWWIQMRVUPWHX-UHFFFAOYSA-N
XLogP3.81
TPSA173.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate (CID 69255348) is methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate is COC(=O)c1ccc(CN(C(=O)OC)c2c(N)nc(-n3nc(Cc4ccccc4F)c4ncc(F)cc43)nc2N)c(OC)c1.
What is the InChIKey of methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate?
The InChIKey is YRWWIQMRVUPWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8O5/c1-42-22-11-16(27(40)43-2)8-9-17(22)14-38(29(41)44-3)24-25(32)35-28(36-26(24)33)39-21-12-18(30)13-34-23(21)20(37-39)10-15-6-4-5-7-19(15)31/h4-9,11-13H,10,14H2,1-3H3,(H4,32,33,35,36).
What are the key properties of methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate?
methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate has a molecular weight of 604.57 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate is sourced from PubChem (CID 69255348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).