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

C25H26N6O2S — CID 6540009

IUPAC1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCOCC4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C25H26N6O2S/c1-16-3-2-4-19(13-16)30-25(32)29-18-7-5-17(6-8-18)21-20(14-31-9-11-33-12-10-31)34-24-22(21)23(26)27-15-28-24/h2-8,13,15H,9-12,14H2,1H3,(H2,26,27,28)(H2,29,30,32)
InChIKeyTXHCSJVBIFJCLK-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.73
Rot. Bonds5

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

1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 6540009) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID6540009
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCOCC4)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C25H26N6O2S/c1-16-3-2-4-19(13-16)30-25(32)29-18-7-5-17(6-8-18)21-20(14-31-9-11-33-12-10-31)34-24-22(21)23(26)27-15-28-24/h2-8,13,15H,9-12,14H2,1H3,(H2,26,27,28)(H2,29,30,32)
InChIKeyTXHCSJVBIFJCLK-UHFFFAOYSA-N
XLogP4.73
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea (CID 6540009) is 1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3c(CN4CCOCC4)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is TXHCSJVBIFJCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-16-3-2-4-19(13-16)30-25(32)29-18-7-5-17(6-8-18)21-20(14-31-9-11-33-12-10-31)34-24-22(21)23(26)27-15-28-24/h2-8,13,15H,9-12,14H2,1H3,(H2,26,27,28)(H2,29,30,32).
What are the key properties of 1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 474.59 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).