1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea

C27H27ClF3N7O2 — CID 52947692

About 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea (PubChem CID 52947692) has the molecular formula C27H27ClF3N7O2 and a molecular weight of 574.01 g/mol. Its IUPAC name is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 52947692
• Molecular Formula: C27H27ClF3N7O2
• Molecular Weight: 574.01 g/mol
• Exact Mass: 573.19
• IUPAC Name: 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2cc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H27ClF3N7O2/c1-36-7-9-38(10-8-36)15-17-11-18(27(29,30)31)13-19(12-17)34-26(39)35-22-4-3-20(14-21(22)28)40-25-24-23(32-16-33-25)5-6-37(24)2/h3-6,11-14,16H,7-10,15H2,1-2H3,(H2,34,35,39)
• InChIKey: ATQDMZRXTGWPPT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.01
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea (CID 52947692) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2cc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?

The InChIKey is ATQDMZRXTGWPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O2/c1-36-7-9-38(10-8-36)15-17-11-18(27(29,30)31)13-19(12-17)34-26(39)35-22-4-3-20(14-21(22)28)40-25-24-23(32-16-33-25)5-6-37(24)2/h3-6,11-14,16H,7-10,15H2,1-2H3,(H2,34,35,39).

What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 574.01 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52947692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).