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

C20H18F2N8O2 — CID 56645203

IUPAC2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCCF
InChIInChI=1S/C20H18F2N8O2/c21-7-9-32-20(31)26-15-16(23)27-18(28-17(15)24)14-12-5-3-8-25-19(12)30(29-14)10-11-4-1-2-6-13(11)22/h1-6,8H,7,9-10H2,(H,26,31)(H4,23,24,27,28)
InChIKeyAZSALCIJBMSHTC-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.76
Rot. Bonds6

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

2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 56645203) has the molecular formula C20H18F2N8O2 and a molecular weight of 440.41 g/mol. Its IUPAC name is 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
PubChem CID56645203
Molecular FormulaC20H18F2N8O2
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC Name2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCCF
InChIInChI=1S/C20H18F2N8O2/c21-7-9-32-20(31)26-15-16(23)27-18(28-17(15)24)14-12-5-3-8-25-19(12)30(29-14)10-11-4-1-2-6-13(11)22/h1-6,8H,7,9-10H2,(H,26,31)(H4,23,24,27,28)
InChIKeyAZSALCIJBMSHTC-UHFFFAOYSA-N
XLogP2.76
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (CID 56645203) is 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCCF.
What is the InChIKey of 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The InChIKey is AZSALCIJBMSHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N8O2/c21-7-9-32-20(31)26-15-16(23)27-18(28-17(15)24)14-12-5-3-8-25-19(12)30(29-14)10-11-4-1-2-6-13(11)22/h1-6,8H,7,9-10H2,(H,26,31)(H4,23,24,27,28).
What are the key properties of 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate has a molecular weight of 440.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 56645203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).