1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea

C25H24F3N9O2 — CID 57424603

IUPAC1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CNCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C25H24F3N9O2/c26-25(27,28)14-37-23-20(11-31-37)22(36-12-18-9-30-10-19(13-36)39-18)34-21(35-23)15-1-3-16(4-2-15)32-24(38)33-17-5-7-29-8-6-17/h1-8,11,18-19,30H,9-10,12-14H2,(H2,29,32,33,38)
InChIKeyYCEUUXAHOHKAHA-UHFFFAOYSA-N
MW539.52 g/mol
LogP3.27
Rot. Bonds5

About 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 57424603) has the molecular formula C25H24F3N9O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID57424603
Molecular FormulaC25H24F3N9O2
Molecular Weight539.52 g/mol
Exact Mass539.20
IUPAC Name1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CNCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C25H24F3N9O2/c26-25(27,28)14-37-23-20(11-31-37)22(36-12-18-9-30-10-19(13-36)39-18)34-21(35-23)15-1-3-16(4-2-15)32-24(38)33-17-5-7-29-8-6-17/h1-8,11,18-19,30H,9-10,12-14H2,(H2,29,32,33,38)
InChIKeyYCEUUXAHOHKAHA-UHFFFAOYSA-N
XLogP3.27
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea with MolForge

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Related Compounds

1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea;dihydrochloride
CID 66589021
[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 143794608
1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424436
1-[4-[1-(1,3-dimethoxypropan-2-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424590
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
(3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 90974942
1-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea
CID 57424470
[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 68730975
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
3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 86629371
1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 45488020
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea (CID 57424603) is 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CNCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1.
What is the InChIKey of 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is YCEUUXAHOHKAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O2/c26-25(27,28)14-37-23-20(11-31-37)22(36-12-18-9-30-10-19(13-36)39-18)34-21(35-23)15-1-3-16(4-2-15)32-24(38)33-17-5-7-29-8-6-17/h1-8,11,18-19,30H,9-10,12-14H2,(H2,29,32,33,38).
What are the key properties of 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 539.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 57424603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).