2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

C22H26N6O4 — CID 66588961

IUPAC2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCCn1ncc2c(N3C4CCC3COC4)nc(-c3ccc(NC(=O)OCCO)cc3)nc21
InChIInChI=1S/C22H26N6O4/c1-2-27-20-18(11-23-27)21(28-16-7-8-17(28)13-31-12-16)26-19(25-20)14-3-5-15(6-4-14)24-22(30)32-10-9-29/h3-6,11,16-17,29H,2,7-10,12-13H2,1H3,(H,24,30)
InChIKeyMUOYXUNZZNOZCY-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.42
Rot. Bonds6

About 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 66588961) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
PubChem CID66588961
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCCn1ncc2c(N3C4CCC3COC4)nc(-c3ccc(NC(=O)OCCO)cc3)nc21
InChIInChI=1S/C22H26N6O4/c1-2-27-20-18(11-23-27)21(28-16-7-8-17(28)13-31-12-16)26-19(25-20)14-3-5-15(6-4-14)24-22(30)32-10-9-29/h3-6,11,16-17,29H,2,7-10,12-13H2,1H3,(H,24,30)
InChIKeyMUOYXUNZZNOZCY-UHFFFAOYSA-N
XLogP2.42
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424701
1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 57424672
[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid
CID 57424677
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25262616
1-[4-(dimethylaminocarbamoyl)phenyl]-3-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 66589039
methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 57424627
1-[4-[4-(7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 66589091
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 57424452
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 45488034
1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59634419
1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 45488081
1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 66589090

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 66588961) is 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is CCn1ncc2c(N3C4CCC3COC4)nc(-c3ccc(NC(=O)OCCO)cc3)nc21.
What is the InChIKey of 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is MUOYXUNZZNOZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-2-27-20-18(11-23-27)21(28-16-7-8-17(28)13-31-12-16)26-19(25-20)14-3-5-15(6-4-14)24-22(30)32-10-9-29/h3-6,11,16-17,29H,2,7-10,12-13H2,1H3,(H,24,30).
What are the key properties of 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 438.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 66588961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).