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

C20H21FN8O2S — CID 155519938

IUPACpropan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)nc1N
InChIInChI=1S/C20H21FN8O2S/c1-10(2)31-20(30)28(3)15-16(22)25-18(26-17(15)23)14-12-5-4-8-24-19(12)29(27-14)9-11-6-7-13(21)32-11/h4-8,10H,9H2,1-3H3,(H4,22,23,25,26)
InChIKeyDAIBGJSKRIFCRR-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.28
Rot. Bonds5

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

propan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 155519938) has the molecular formula C20H21FN8O2S and a molecular weight of 456.51 g/mol. Its IUPAC name is propan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)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-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID155519938
Molecular FormulaC20H21FN8O2S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC Namepropan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)nc1N
InChIInChI=1S/C20H21FN8O2S/c1-10(2)31-20(30)28(3)15-16(22)25-18(26-17(15)23)14-12-5-4-8-24-19(12)29(27-14)9-11-6-7-13(21)32-11/h4-8,10H,9H2,1-3H3,(H4,22,23,25,26)
InChIKeyDAIBGJSKRIFCRR-UHFFFAOYSA-N
XLogP3.28
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)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-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 155519938) is propan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)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-[(5-fluorothiophen-2-yl)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-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is CC(C)OC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)nc1N.
What is the InChIKey of propan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is DAIBGJSKRIFCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O2S/c1-10(2)31-20(30)28(3)15-16(22)25-18(26-17(15)23)14-12-5-4-8-24-19(12)29(27-14)9-11-6-7-13(21)32-11/h4-8,10H,9H2,1-3H3,(H4,22,23,25,26).
What are the key properties of propan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
propan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 456.51 g/mol, XLogP of 3.28, 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-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 155519938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).