1-[4-(dimethylaminocarbamoyl)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

C29H33N9O3 — CID 45488059

IUPAC1-[4-(dimethylaminocarbamoyl)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(C(=O)NN(C)C)cc4)cc3)nc21
InChIInChI=1S/C29H33N9O3/c1-4-38-27-24(15-30-38)26(37-16-22-13-14-23(17-37)41-22)33-25(34-27)18-5-9-20(10-6-18)31-29(40)32-21-11-7-19(8-12-21)28(39)35-36(2)3/h5-12,15,22-23H,4,13-14,16-17H2,1-3H3,(H,35,39)(H2,31,32,40)
InChIKeyUDAWZLGMHSEQAG-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.73
Rot. Bonds7

About 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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 45488059) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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 CID45488059
Molecular FormulaC29H33N9O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Name1-[4-(dimethylaminocarbamoyl)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(C(=O)NN(C)C)cc4)cc3)nc21
InChIInChI=1S/C29H33N9O3/c1-4-38-27-24(15-30-38)26(37-16-22-13-14-23(17-37)41-22)33-25(34-27)18-5-9-20(10-6-18)31-29(40)32-21-11-7-19(8-12-21)28(39)35-36(2)3/h5-12,15,22-23H,4,13-14,16-17H2,1-3H3,(H,35,39)(H2,31,32,40)
InChIKeyUDAWZLGMHSEQAG-UHFFFAOYSA-N
XLogP3.73
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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 45488059) is 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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(C(=O)NN(C)C)cc4)cc3)nc21.
What is the InChIKey of 1-[4-(dimethylaminocarbamoyl)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 UDAWZLGMHSEQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c1-4-38-27-24(15-30-38)26(37-16-22-13-14-23(17-37)41-22)33-25(34-27)18-5-9-20(10-6-18)31-29(40)32-21-11-7-19(8-12-21)28(39)35-36(2)3/h5-12,15,22-23H,4,13-14,16-17H2,1-3H3,(H,35,39)(H2,31,32,40).
What are the key properties of 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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 555.64 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylaminocarbamoyl)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 45488059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).