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

C23H23N5OS — CID 6540013

IUPAC1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(C(C)C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H23N5OS/c1-13(2)20-18(19-21(24)25-12-26-22(19)30-20)15-7-9-16(10-8-15)27-23(29)28-17-6-4-5-14(3)11-17/h4-13H,1-3H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyVNWDQYGXWXVPJM-UHFFFAOYSA-N
MW417.54 g/mol
LogP6.02
Rot. Bonds4

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

1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 6540013) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID6540013
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(C(C)C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H23N5OS/c1-13(2)20-18(19-21(24)25-12-26-22(19)30-20)15-7-9-16(10-8-15)27-23(29)28-17-6-4-5-14(3)11-17/h4-13H,1-3H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyVNWDQYGXWXVPJM-UHFFFAOYSA-N
XLogP6.02
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (CID 6540013) is 1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3c(C(C)C)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is VNWDQYGXWXVPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-13(2)20-18(19-21(24)25-12-26-22(19)30-20)15-7-9-16(10-8-15)27-23(29)28-17-6-4-5-14(3)11-17/h4-13H,1-3H3,(H2,24,25,26)(H2,27,28,29).
What are the key properties of 1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 417.54 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-propan-2-ylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).