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-(methylamino)-3-pyridinyl]urea

C26H29N9O2 — CID 45488066

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-(methylamino)-3-pyridinyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NC)nc4)cc3)nc21
InChIInChI=1S/C26H29N9O2/c1-3-35-25-21(13-29-35)24(34-14-19-9-10-20(15-34)37-19)32-23(33-25)16-4-6-17(7-5-16)30-26(36)31-18-8-11-22(27-2)28-12-18/h4-8,11-13,19-20H,3,9-10,14-15H2,1-2H3,(H,27,28)(H2,30,31,36)
InChIKeyARKRGLDVMPXTLI-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.96
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-(methylamino)-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-(methylamino)-3-pyridinyl]urea (PubChem CID 45488066) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 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-(methylamino)-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-(methylamino)-3-pyridinyl]urea
PubChem CID45488066
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
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-(methylamino)-3-pyridinyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NC)nc4)cc3)nc21
InChIInChI=1S/C26H29N9O2/c1-3-35-25-21(13-29-35)24(34-14-19-9-10-20(15-34)37-19)32-23(33-25)16-4-6-17(7-5-16)30-26(36)31-18-8-11-22(27-2)28-12-18/h4-8,11-13,19-20H,3,9-10,14-15H2,1-2H3,(H,27,28)(H2,30,31,36)
InChIKeyARKRGLDVMPXTLI-UHFFFAOYSA-N
XLogP3.96
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(methylamino)-3-pyridinyl]urea with MolForge

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Related Compounds

Azd-7648
CID 135151360
Bay-41-8543
CID 9953906
1-(4-(1-(1,4-Dioxaspiro(4.5)decan-8-yl)-4-(8-oxa-3-azabicyclo(3.2.1)octan-3-yl)pyrazolo(3,4-d)pyrimidin-6-yl)phenyl)-3-methylurea
CID 25260757
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Pyrazolo pyrimidine, 27
CID 44233641

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-(methylamino)-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-(methylamino)-3-pyridinyl]urea (CID 45488066) 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-(methylamino)-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-(methylamino)-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-(methylamino)-3-pyridinyl]urea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NC)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-(methylamino)-3-pyridinyl]urea?
The InChIKey is ARKRGLDVMPXTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-3-35-25-21(13-29-35)24(34-14-19-9-10-20(15-34)37-19)32-23(33-25)16-4-6-17(7-5-16)30-26(36)31-18-8-11-22(27-2)28-12-18/h4-8,11-13,19-20H,3,9-10,14-15H2,1-2H3,(H,27,28)(H2,30,31,36).
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-(methylamino)-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-(methylamino)-3-pyridinyl]urea has a molecular weight of 499.58 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-(methylamino)-3-pyridinyl]urea is sourced from PubChem (CID 45488066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).