1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea

C29H33N9O3 — CID 45488070

IUPAC1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3)nc21
InChIInChI=1S/C29H33N9O3/c1-2-38-28-24(16-31-38)27(37-17-22-8-9-23(18-37)41-22)34-26(35-28)19-3-5-20(6-4-19)32-29(39)33-21-7-10-25(30-15-21)36-11-13-40-14-12-36/h3-7,10,15-16,22-23H,2,8-9,11-14,17-18H2,1H3,(H2,32,33,39)
InChIKeyRCWCYHYCUNPFSO-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.76
Rot. Bonds6

About 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (PubChem CID 45488070) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
PubChem CID45488070
Molecular FormulaC29H33N9O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Name1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3)nc21
InChIInChI=1S/C29H33N9O3/c1-2-38-28-24(16-31-38)27(37-17-22-8-9-23(18-37)41-22)34-26(35-28)19-3-5-20(6-4-19)32-29(39)33-21-7-10-25(30-15-21)36-11-13-40-14-12-36/h3-7,10,15-16,22-23H,2,8-9,11-14,17-18H2,1H3,(H2,32,33,39)
InChIKeyRCWCYHYCUNPFSO-UHFFFAOYSA-N
XLogP3.76
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (CID 45488070) is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3)nc21.
What is the InChIKey of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The InChIKey is RCWCYHYCUNPFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c1-2-38-28-24(16-31-38)27(37-17-22-8-9-23(18-37)41-22)34-26(35-28)19-3-5-20(6-4-19)32-29(39)33-21-7-10-25(30-15-21)36-11-13-40-14-12-36/h3-7,10,15-16,22-23H,2,8-9,11-14,17-18H2,1H3,(H2,32,33,39).
What are the key properties of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea has a molecular weight of 555.64 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea is sourced from PubChem (CID 45488070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).