1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea

C24H22N6O2S — CID 46227572

IUPAC1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)Nc1cccnc1
InChIInChI=1S/C24H22N6O2S/c31-24(27-17-2-1-10-25-12-17)26-16-5-3-15(4-6-16)22-28-20-9-11-33-21(20)23(29-22)30-13-18-7-8-19(14-30)32-18/h1-6,9-12,18-19H,7-8,13-14H2,(H2,26,27,31)
InChIKeyIKYYAFMKEGKZGC-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.76
Rot. Bonds4

About 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 46227572) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID46227572
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)Nc1cccnc1
InChIInChI=1S/C24H22N6O2S/c31-24(27-17-2-1-10-25-12-17)26-16-5-3-15(4-6-16)22-28-20-9-11-33-21(20)23(29-22)30-13-18-7-8-19(14-30)32-18/h1-6,9-12,18-19H,7-8,13-14H2,(H2,26,27,31)
InChIKeyIKYYAFMKEGKZGC-UHFFFAOYSA-N
XLogP4.76
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 46227572) is 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)Nc1cccnc1.
What is the InChIKey of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is IKYYAFMKEGKZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c31-24(27-17-2-1-10-25-12-17)26-16-5-3-15(4-6-16)22-28-20-9-11-33-21(20)23(29-22)30-13-18-7-8-19(14-30)32-18/h1-6,9-12,18-19H,7-8,13-14H2,(H2,26,27,31).
What are the key properties of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 458.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46227572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).