1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C23H29N7O2 — CID 57424414

IUPAC1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C(C)C)c3n2)cc1
InChIInChI=1S/C23H29N7O2/c1-4-24-23(31)26-16-7-5-15(6-8-16)20-27-21(29-12-17-9-10-18(13-29)32-17)19-11-25-30(14(2)3)22(19)28-20/h5-8,11,14,17-18H,4,9-10,12-13H2,1-3H3,(H2,24,26,31)
InChIKeyPBSYYSWMQXZEEP-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.58
Rot. Bonds5

About 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 57424414) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID57424414
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C(C)C)c3n2)cc1
InChIInChI=1S/C23H29N7O2/c1-4-24-23(31)26-16-7-5-15(6-8-16)20-27-21(29-12-17-9-10-18(13-29)32-17)19-11-25-30(14(2)3)22(19)28-20/h5-8,11,14,17-18H,4,9-10,12-13H2,1-3H3,(H2,24,26,31)
InChIKeyPBSYYSWMQXZEEP-UHFFFAOYSA-N
XLogP3.58
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea with MolForge

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Related Compounds

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-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 46232760
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-methyl-3-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 25262946
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-ethyl-3-[4-[4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67276464
1-[4-[1-tert-butyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-fluoroethyl)urea
CID 87063261
1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
CID 25260600
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
N-[2-(dimethylamino)ethyl]-2-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]acetamide
CID 66589175
1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 66589007
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 57424414) is 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C(C)C)c3n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is PBSYYSWMQXZEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-4-24-23(31)26-16-7-5-15(6-8-16)20-27-21(29-12-17-9-10-18(13-29)32-17)19-11-25-30(14(2)3)22(19)28-20/h5-8,11,14,17-18H,4,9-10,12-13H2,1-3H3,(H2,24,26,31).
What are the key properties of 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 435.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 57424414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).