1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea

C29H36N10O4 — CID 59600484

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea (PubChem CID 59600484) has the molecular formula C29H36N10O4 and a molecular weight of 588.67 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea
• PubChem CID: 59600484
• Molecular Formula: C29H36N10O4
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.29
• IUPAC Name: 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea
• SMILES: Cc1nc(Nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)cn2)nc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C29H36N10O4/c1-19-31-26(36-27(32-19)39-13-11-38(12-14-39)15-16-40)34-24-10-9-22(18-30-24)42-21-7-5-20(6-8-21)33-28(41)35-25-17-23(37-43-25)29(2,3)4/h5-10,17-18,40H,11-16H2,1-4H3,(H2,33,35,41)(H,30,31,32,34,36)
• InChIKey: MLETXSBLBOQYKV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 166.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea (CID 59600484) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea is Cc1nc(Nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)cn2)nc(N2CCN(CCO)CC2)n1.

What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea?

The InChIKey is MLETXSBLBOQYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O4/c1-19-31-26(36-27(32-19)39-13-11-38(12-14-39)15-16-40)34-24-10-9-22(18-30-24)42-21-7-5-20(6-8-21)33-28(41)35-25-17-23(37-43-25)29(2,3)4/h5-10,17-18,40H,11-16H2,1-4H3,(H2,33,35,41)(H,30,31,32,34,36).

What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea?

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea has a molecular weight of 588.67 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[[6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 59600484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).