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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea

C31H37N9O4 — CID 45488071

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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN5CCOCC5)nc4)cc3)nc21
InChIInChI=1S/C31H37N9O4/c1-2-40-30-26(18-33-40)29(39-19-24-8-9-25(20-39)44-24)36-28(37-30)21-3-5-22(6-4-21)34-31(41)35-23-7-10-27(32-17-23)43-16-13-38-11-14-42-15-12-38/h3-7,10,17-18,24-25H,2,8-9,11-16,19-20H2,1H3,(H2,34,35,41)
InChIKeyLSPYTXAQSKEIJE-UHFFFAOYSA-N
MW599.70 g/mol
LogP3.63
Rot. Bonds9

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-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea (PubChem CID 45488071) has the molecular formula C31H37N9O4 and a molecular weight of 599.70 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-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea
PubChem CID45488071
Molecular FormulaC31H37N9O4
Molecular Weight599.70 g/mol
Exact Mass599.30
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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN5CCOCC5)nc4)cc3)nc21
InChIInChI=1S/C31H37N9O4/c1-2-40-30-26(18-33-40)29(39-19-24-8-9-25(20-39)44-24)36-28(37-30)21-3-5-22(6-4-21)34-31(41)35-23-7-10-27(32-17-23)43-16-13-38-11-14-42-15-12-38/h3-7,10,17-18,24-25H,2,8-9,11-16,19-20H2,1H3,(H2,34,35,41)
InChIKeyLSPYTXAQSKEIJE-UHFFFAOYSA-N
XLogP3.63
TPSA131.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea (CID 45488071) 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-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN5CCOCC5)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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea?
The InChIKey is LSPYTXAQSKEIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O4/c1-2-40-30-26(18-33-40)29(39-19-24-8-9-25(20-39)44-24)36-28(37-30)21-3-5-22(6-4-21)34-31(41)35-23-7-10-27(32-17-23)43-16-13-38-11-14-42-15-12-38/h3-7,10,17-18,24-25H,2,8-9,11-16,19-20H2,1H3,(H2,34,35,41).
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-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea has a molecular weight of 599.70 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-morpholin-4-ylethoxy)-3-pyridinyl]urea is sourced from PubChem (CID 45488071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).