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

C21H22FN9O2 — CID 155558068

IUPACpropan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H22FN9O2/c1-11(2)33-21(32)30(3)15-17(23)27-19(28-18(15)24)14-13-7-5-9-26-20(13)31(29-14)10-12-6-4-8-25-16(12)22/h4-9,11H,10H2,1-3H3,(H4,23,24,27,28)
InChIKeyPYUFGBZDDZADRT-UHFFFAOYSA-N
MW451.47 g/mol
LogP2.62
Rot. Bonds5

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

propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 155558068) has the molecular formula C21H22FN9O2 and a molecular weight of 451.47 g/mol. Its IUPAC name is propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID155558068
Molecular FormulaC21H22FN9O2
Molecular Weight451.47 g/mol
Exact Mass451.19
IUPAC Namepropan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H22FN9O2/c1-11(2)33-21(32)30(3)15-17(23)27-19(28-18(15)24)14-13-7-5-9-26-20(13)31(29-14)10-12-6-4-8-25-16(12)22/h4-9,11H,10H2,1-3H3,(H4,23,24,27,28)
InChIKeyPYUFGBZDDZADRT-UHFFFAOYSA-N
XLogP2.62
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 155558068) is propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is CC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N.
What is the InChIKey of propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is PYUFGBZDDZADRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN9O2/c1-11(2)33-21(32)30(3)15-17(23)27-19(28-18(15)24)14-13-7-5-9-26-20(13)31(29-14)10-12-6-4-8-25-16(12)22/h4-9,11H,10H2,1-3H3,(H4,23,24,27,28).
What are the key properties of propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 451.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 155558068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).