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

C24H22N6O2S — CID 46227579

IUPAC1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C24H22N6O2S/c31-24(27-17-7-10-25-11-8-17)26-16-3-1-15(2-4-16)22-28-20-9-12-33-21(20)23(29-22)30-13-18-5-6-19(14-30)32-18/h1-4,7-12,18-19H,5-6,13-14H2,(H2,25,26,27,31)
InChIKeyBOCKHNDSVLBIHB-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-4-ylurea

1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 46227579) 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-4-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-4-ylurea
PubChem CID46227579
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-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C24H22N6O2S/c31-24(27-17-7-10-25-11-8-17)26-16-3-1-15(2-4-16)22-28-20-9-12-33-21(20)23(29-22)30-13-18-5-6-19(14-30)32-18/h1-4,7-12,18-19H,5-6,13-14H2,(H2,25,26,27,31)
InChIKeyBOCKHNDSVLBIHB-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-4-ylurea with MolForge

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Related Compounds

(3R,5S)-5-(2-{4-[(4-benzylphenyl)amino]thieno[3,2-d]pyrimidin-6-yl}ethynyl)pyrrolidin-3-yl morpholine-4-carboxylate
CID 25263254
5-(6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Ylthieno[3,2-D]pyrimidin-2-Yl)pyridin-2-Amine
CID 44620965
5-(6-(2-Aminopropan-2-yl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109014
5-(4-Morpholino-thieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109202
mTOR inhibitor-13
CID 46227572
mTOR inhibitor 9a
CID 46227596
mTOR inhibitor 9b
CID 46227599
mTOR inhibitor 9c
CID 46227600
1-(4-(4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-2-yl)phenyl)-3-cyclopropylurea
CID 46227604
1-(4-(4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-2-yl)phenyl)-3-(pyridin-3-yl)urea
CID 46227606
1-(4-(4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3,2-d]pyrimidin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46227608
mTOR inhibitor 9d
CID 46227615

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-4-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-4-ylurea (CID 46227579) is 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-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-4-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-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1.
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-4-ylurea?
The InChIKey is BOCKHNDSVLBIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c31-24(27-17-7-10-25-11-8-17)26-16-3-1-15(2-4-16)22-28-20-9-12-33-21(20)23(29-22)30-13-18-5-6-19(14-30)32-18/h1-4,7-12,18-19H,5-6,13-14H2,(H2,25,26,27,31).
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-4-ylurea?
1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-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-4-ylurea is sourced from PubChem (CID 46227579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).