1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea

C31H38N8O3 — CID 143256442

About 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea

1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea (PubChem CID 143256442) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea
• PubChem CID: 143256442
• Molecular Formula: C31H38N8O3
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea
• SMILES: C=C(Cc1cccc(-n2nc(CCCC)cc2NC(=O)Nc2ccc(C)c(Nc3ncccn3)c2)c1)NCC(O)CO
• InChI: InChI=1S/C31H38N8O3/c1-4-5-9-25-18-29(39(38-25)26-10-6-8-23(16-26)15-22(3)34-19-27(41)20-40)37-31(42)35-24-12-11-21(2)28(17-24)36-30-32-13-7-14-33-30/h6-8,10-14,16-18,27,34,40-41H,3-5,9,15,19-20H2,1-2H3,(H,32,33,36)(H2,35,37,42)
• InChIKey: KZFWNZZUDBJGPV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 149.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea?

The IUPAC name of 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea (CID 143256442) is 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea.

What is the SMILES notation for 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea?

The canonical SMILES for 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea is C=C(Cc1cccc(-n2nc(CCCC)cc2NC(=O)Nc2ccc(C)c(Nc3ncccn3)c2)c1)NCC(O)CO.

What is the InChIKey of 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea?

The InChIKey is KZFWNZZUDBJGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-4-5-9-25-18-29(39(38-25)26-10-6-8-23(16-26)15-22(3)34-19-27(41)20-40)37-31(42)35-24-12-11-21(2)28(17-24)36-30-32-13-7-14-33-30/h6-8,10-14,16-18,27,34,40-41H,3-5,9,15,19-20H2,1-2H3,(H,32,33,36)(H2,35,37,42).

What are the key properties of 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea?

1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea has a molecular weight of 570.70 g/mol, XLogP of 4.70, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butyl-1-[3-[2-(2,3-dihydroxypropylamino)prop-2-enyl]phenyl]pyrazol-5-yl]-3-[4-methyl-3-(pyrimidin-2-ylamino)phenyl]urea is sourced from PubChem (CID 143256442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).