methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

C19H14F2N8O2 — CID 146527934

IUPACmethyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-c2nn(Cc3cc#ccc3F)c3ncc(F)cc23)nc1N
InChIInChI=1S/C19H14F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h4-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
InChIKeyNYDZNMVWDZIXRW-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.16
Rot. Bonds4

About methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 146527934) has the molecular formula C19H14F2N8O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
PubChem CID146527934
Molecular FormulaC19H14F2N8O2
Molecular Weight424.37 g/mol
Exact Mass424.12
IUPAC Namemethyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-c2nn(Cc3cc#ccc3F)c3ncc(F)cc23)nc1N
InChIInChI=1S/C19H14F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h4-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
InChIKeyNYDZNMVWDZIXRW-UHFFFAOYSA-N
XLogP2.16
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (CID 146527934) is methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is COC(=O)Nc1c(N)nc(-c2nn(Cc3cc#ccc3F)c3ncc(F)cc23)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The InChIKey is NYDZNMVWDZIXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h4-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27).
What are the key properties of methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate has a molecular weight of 424.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[5-fluoro-1-[(6-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 146527934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).