1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea

C25H27N9OS — CID 164615184

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1
InChIInChI=1S/C25H27N9OS/c1-25(2,3)20-11-21(34(5)32-20)31-24(35)30-17-8-6-16(7-9-17)29-23-22-18(26-14-27-23)10-19(36-22)15-12-28-33(4)13-15/h6-14H,1-5H3,(H,26,27,29)(H2,30,31,35)
InChIKeyNAGFNCBSHLABFS-UHFFFAOYSA-N
MW501.62 g/mol
LogP5.51
Rot. Bonds5

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 164615184) has the molecular formula C25H27N9OS and a molecular weight of 501.62 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID164615184
Molecular FormulaC25H27N9OS
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1
InChIInChI=1S/C25H27N9OS/c1-25(2,3)20-11-21(34(5)32-20)31-24(35)30-17-8-6-16(7-9-17)29-23-22-18(26-14-27-23)10-19(36-22)15-12-28-33(4)13-15/h6-14H,1-5H3,(H,26,27,29)(H2,30,31,35)
InChIKeyNAGFNCBSHLABFS-UHFFFAOYSA-N
XLogP5.51
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea (CID 164615184) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea is Cn1cc(-c2cc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is NAGFNCBSHLABFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9OS/c1-25(2,3)20-11-21(34(5)32-20)31-24(35)30-17-8-6-16(7-9-17)29-23-22-18(26-14-27-23)10-19(36-22)15-12-28-33(4)13-15/h6-14H,1-5H3,(H,26,27,29)(H2,30,31,35).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 501.62 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 164615184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).