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

C18H16FN9O2 — CID 155563348

IUPACmethyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N
InChIInChI=1S/C18H16FN9O2/c1-30-18(29)24-12-14(20)25-16(26-15(12)21)11-10-5-3-7-23-17(10)28(27-11)8-9-4-2-6-22-13(9)19/h2-7H,8H2,1H3,(H,24,29)(H4,20,21,25,26)
InChIKeyVYHVDPJXMPTLPV-UHFFFAOYSA-N
MW409.39 g/mol
LogP1.81
Rot. Bonds4

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

methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 155563348) has the molecular formula C18H16FN9O2 and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
PubChem CID155563348
Molecular FormulaC18H16FN9O2
Molecular Weight409.39 g/mol
Exact Mass409.14
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N
InChIInChI=1S/C18H16FN9O2/c1-30-18(29)24-12-14(20)25-16(26-15(12)21)11-10-5-3-7-23-17(10)28(27-11)8-9-4-2-6-22-13(9)19/h2-7H,8H2,1H3,(H,24,29)(H4,20,21,25,26)
InChIKeyVYHVDPJXMPTLPV-UHFFFAOYSA-N
XLogP1.81
TPSA159.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (CID 155563348) is methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is COC(=O)Nc1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The InChIKey is VYHVDPJXMPTLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN9O2/c1-30-18(29)24-12-14(20)25-16(26-15(12)21)11-10-5-3-7-23-17(10)28(27-11)8-9-4-2-6-22-13(9)19/h2-7H,8H2,1H3,(H,24,29)(H4,20,21,25,26).
What are the key properties of methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate has a molecular weight of 409.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 155563348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).