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

C22H23N5O2S — CID 46227620

IUPAC1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)NC1CC1
InChIInChI=1S/C22H23N5O2S/c28-22(24-15-5-6-15)23-14-3-1-13(2-4-14)20-25-18-9-10-30-19(18)21(26-20)27-11-16-7-8-17(12-27)29-16/h1-4,9-10,15-17H,5-8,11-12H2,(H2,23,24,28)
InChIKeyHBZPGFLLAMADHT-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.01
Rot. Bonds4

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

1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 46227620) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID46227620
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)NC1CC1
InChIInChI=1S/C22H23N5O2S/c28-22(24-15-5-6-15)23-14-3-1-13(2-4-14)20-25-18-9-10-30-19(18)21(26-20)27-11-16-7-8-17(12-27)29-16/h1-4,9-10,15-17H,5-8,11-12H2,(H2,23,24,28)
InChIKeyHBZPGFLLAMADHT-UHFFFAOYSA-N
XLogP4.01
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 46227620) is 1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is HBZPGFLLAMADHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-22(24-15-5-6-15)23-14-3-1-13(2-4-14)20-25-18-9-10-30-19(18)21(26-20)27-11-16-7-8-17(12-27)29-16/h1-4,9-10,15-17H,5-8,11-12H2,(H2,23,24,28).
What are the key properties of 1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 421.53 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 46227620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).