1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea

C26H28N8OS — CID 88876331

IUPAC1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
SMILESCc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCC(N)CC2)n1
InChIInChI=1S/C26H28N8OS/c1-17-29-23(15-24(30-17)34-13-11-19(27)12-14-34)33-26-28-16-22(36-26)18-7-9-21(10-8-18)32-25(35)31-20-5-3-2-4-6-20/h2-10,15-16,19H,11-14,27H2,1H3,(H2,31,32,35)(H,28,29,30,33)
InChIKeyVFXYUDAAKURMHR-UHFFFAOYSA-N
MW500.63 g/mol
LogP5.22
Rot. Bonds6

About 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea

1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea (PubChem CID 88876331) has the molecular formula C26H28N8OS and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
PubChem CID88876331
Molecular FormulaC26H28N8OS
Molecular Weight500.63 g/mol
Exact Mass500.21
IUPAC Name1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
SMILESCc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCC(N)CC2)n1
InChIInChI=1S/C26H28N8OS/c1-17-29-23(15-24(30-17)34-13-11-19(27)12-14-34)33-26-28-16-22(36-26)18-7-9-21(10-8-18)32-25(35)31-20-5-3-2-4-6-20/h2-10,15-16,19H,11-14,27H2,1H3,(H2,31,32,35)(H,28,29,30,33)
InChIKeyVFXYUDAAKURMHR-UHFFFAOYSA-N
XLogP5.22
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea (CID 88876331) is 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea is Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCC(N)CC2)n1.
What is the InChIKey of 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea?
The InChIKey is VFXYUDAAKURMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS/c1-17-29-23(15-24(30-17)34-13-11-19(27)12-14-34)33-26-28-16-22(36-26)18-7-9-21(10-8-18)32-25(35)31-20-5-3-2-4-6-20/h2-10,15-16,19H,11-14,27H2,1H3,(H2,31,32,35)(H,28,29,30,33).
What are the key properties of 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea?
1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea has a molecular weight of 500.63 g/mol, XLogP of 5.22, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[6-(4-aminopiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 88876331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).