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

C30H36N8O3 — CID 45488034

IUPAC1-[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
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN(C)C)cc4)cc3)nc21
InChIInChI=1S/C30H36N8O3/c1-4-38-29-26(17-31-38)28(37-18-24-13-14-25(19-37)41-24)34-27(35-29)20-5-7-21(8-6-20)32-30(39)33-22-9-11-23(12-10-22)40-16-15-36(2)3/h5-12,17,24-25H,4,13-16,18-19H2,1-3H3,(H2,32,33,39)
InChIKeyPZMZFBMKDSXMES-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.47
Rot. Bonds9

About 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

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 (PubChem CID 45488034) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID45488034
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name1-[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
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN(C)C)cc4)cc3)nc21
InChIInChI=1S/C30H36N8O3/c1-4-38-29-26(17-31-38)28(37-18-24-13-14-25(19-37)41-24)34-27(35-29)20-5-7-21(8-6-20)32-30(39)33-22-9-11-23(12-10-22)40-16-15-36(2)3/h5-12,17,24-25H,4,13-16,18-19H2,1-3H3,(H2,32,33,39)
InChIKeyPZMZFBMKDSXMES-UHFFFAOYSA-N
XLogP4.47
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN(C)C)cc4)cc3)nc21.
What is the InChIKey of 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?
The InChIKey is PZMZFBMKDSXMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-4-38-29-26(17-31-38)28(37-18-24-13-14-25(19-37)41-24)34-27(35-29)20-5-7-21(8-6-20)32-30(39)33-22-9-11-23(12-10-22)40-16-15-36(2)3/h5-12,17,24-25H,4,13-16,18-19H2,1-3H3,(H2,32,33,39).
What are the key properties of 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?
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 has a molecular weight of 556.67 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45488034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).