1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea

C23H19N5O2S — CID 46190735

IUPAC1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H19N5O2S/c29-23(26-18-2-1-10-24-14-18)25-17-5-3-16(4-6-17)22-27-19-9-13-31-21(19)20(28-22)15-7-11-30-12-8-15/h1-7,9-10,13-14H,8,11-12H2,(H2,25,26,29)
InChIKeySWBBUJJFFCMXKV-UHFFFAOYSA-N
MW429.51 g/mol
LogP5.20
Rot. Bonds4

About 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 46190735) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID46190735
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H19N5O2S/c29-23(26-18-2-1-10-24-14-18)25-17-5-3-16(4-6-17)22-27-19-9-13-31-21(19)20(28-22)15-7-11-30-12-8-15/h1-7,9-10,13-14H,8,11-12H2,(H2,25,26,29)
InChIKeySWBBUJJFFCMXKV-UHFFFAOYSA-N
XLogP5.20
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 46190735) is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1ccc(-c2nc(C3=CCOCC3)c3sccc3n2)cc1)Nc1cccnc1.
What is the InChIKey of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is SWBBUJJFFCMXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c29-23(26-18-2-1-10-24-14-18)25-17-5-3-16(4-6-17)22-27-19-9-13-31-21(19)20(28-22)15-7-11-30-12-8-15/h1-7,9-10,13-14H,8,11-12H2,(H2,25,26,29).
What are the key properties of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 429.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46190735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).