1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea

C23H23N5O2S — CID 6540019

IUPAC1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CCCO)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H23N5O2S/c1-14-4-2-5-17(12-14)28-23(30)27-16-9-7-15(8-10-16)19-18(6-3-11-29)31-22-20(19)21(24)25-13-26-22/h2,4-5,7-10,12-13,29H,3,6,11H2,1H3,(H2,24,25,26)(H2,27,28,30)
InChIKeyQFPRMYTURWHCEE-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.82
Rot. Bonds6

About 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 6540019) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID6540019
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CCCO)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H23N5O2S/c1-14-4-2-5-17(12-14)28-23(30)27-16-9-7-15(8-10-16)19-18(6-3-11-29)31-22-20(19)21(24)25-13-26-22/h2,4-5,7-10,12-13,29H,3,6,11H2,1H3,(H2,24,25,26)(H2,27,28,30)
InChIKeyQFPRMYTURWHCEE-UHFFFAOYSA-N
XLogP4.82
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (CID 6540019) is 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3c(CCCO)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is QFPRMYTURWHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-14-4-2-5-17(12-14)28-23(30)27-16-9-7-15(8-10-16)19-18(6-3-11-29)31-22-20(19)21(24)25-13-26-22/h2,4-5,7-10,12-13,29H,3,6,11H2,1H3,(H2,24,25,26)(H2,27,28,30).
What are the key properties of 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 433.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(3-hydroxypropyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).