1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

C23H25N7OS2 — CID 25138120

IUPAC1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(CCN2CCC2)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C23H25N7OS2/c31-22(28-17-4-1-3-16(13-17)6-11-30-9-2-10-30)29-23-25-14-18(33-23)5-8-24-21-20-19(7-12-32-20)26-15-27-21/h1,3-4,7,12-15H,2,5-6,8-11H2,(H,24,26,27)(H2,25,28,29,31)
InChIKeyHEUMDSXNTRSQHK-UHFFFAOYSA-N
MW479.64 g/mol
LogP4.69
Rot. Bonds9

About 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25138120) has the molecular formula C23H25N7OS2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID25138120
Molecular FormulaC23H25N7OS2
Molecular Weight479.64 g/mol
Exact Mass479.16
IUPAC Name1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(CCN2CCC2)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C23H25N7OS2/c31-22(28-17-4-1-3-16(13-17)6-11-30-9-2-10-30)29-23-25-14-18(33-23)5-8-24-21-20-19(7-12-32-20)26-15-27-21/h1,3-4,7,12-15H,2,5-6,8-11H2,(H,24,26,27)(H2,25,28,29,31)
InChIKeyHEUMDSXNTRSQHK-UHFFFAOYSA-N
XLogP4.69
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 25138120) is 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is O=C(Nc1cccc(CCN2CCC2)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1.
What is the InChIKey of 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is HEUMDSXNTRSQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS2/c31-22(28-17-4-1-3-16(13-17)6-11-30-9-2-10-30)29-23-25-14-18(33-23)5-8-24-21-20-19(7-12-32-20)26-15-27-21/h1,3-4,7,12-15H,2,5-6,8-11H2,(H,24,26,27)(H2,25,28,29,31).
What are the key properties of 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 479.64 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(azetidin-1-yl)ethyl]phenyl]-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25138120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).