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

C22H21FN8O2 — CID 56645206

IUPACcyclopropylmethyl 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)OCC1CC1
InChIInChI=1S/C22H21FN8O2/c23-15-6-2-1-4-13(15)10-31-21-14(5-3-9-26-21)16(30-31)20-28-18(24)17(19(25)29-20)27-22(32)33-11-12-7-8-12/h1-6,9,12H,7-8,10-11H2,(H,27,32)(H4,24,25,28,29)
InChIKeyOZZPGHCRZFWEIN-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.20
Rot. Bonds6

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

cyclopropylmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 56645206) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is cyclopropylmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namecyclopropylmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
PubChem CID56645206
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Namecyclopropylmethyl 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)OCC1CC1
InChIInChI=1S/C22H21FN8O2/c23-15-6-2-1-4-13(15)10-31-21-14(5-3-9-26-21)16(30-31)20-28-18(24)17(19(25)29-20)27-22(32)33-11-12-7-8-12/h1-6,9,12H,7-8,10-11H2,(H,27,32)(H4,24,25,28,29)
InChIKeyOZZPGHCRZFWEIN-UHFFFAOYSA-N
XLogP3.20
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of cyclopropylmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (CID 56645206) is cyclopropylmethyl 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 cyclopropylmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for cyclopropylmethyl 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)OCC1CC1.
What is the InChIKey of cyclopropylmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The InChIKey is OZZPGHCRZFWEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c23-15-6-2-1-4-13(15)10-31-21-14(5-3-9-26-21)16(30-31)20-28-18(24)17(19(25)29-20)27-22(32)33-11-12-7-8-12/h1-6,9,12H,7-8,10-11H2,(H,27,32)(H4,24,25,28,29).
What are the key properties of cyclopropylmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
cyclopropylmethyl 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 448.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 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 56645206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).