5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide

C30H31F3N8O4 — CID 67530469

IUPAC5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccnc(Oc3ccc4c(ccn4C(=O)Nc4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)n2)CC1
InChIInChI=1S/C30H31F3N8O4/c1-38-10-12-40(13-11-38)28(42)37-26-6-8-34-27(36-26)45-22-3-5-24-20(18-22)7-9-41(24)29(43)35-21-2-4-25(23(19-21)30(31,32)33)39-14-16-44-17-15-39/h2-9,18-19H,10-17H2,1H3,(H,35,43)(H,34,36,37,42)
InChIKeyNVWJYVJEPIZGSF-UHFFFAOYSA-N
MW624.62 g/mol
LogP4.94
Rot. Bonds5

About 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 67530469) has the molecular formula C30H31F3N8O4 and a molecular weight of 624.62 g/mol. Its IUPAC name is 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID67530469
Molecular FormulaC30H31F3N8O4
Molecular Weight624.62 g/mol
Exact Mass624.24
IUPAC Name5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccnc(Oc3ccc4c(ccn4C(=O)Nc4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)n2)CC1
InChIInChI=1S/C30H31F3N8O4/c1-38-10-12-40(13-11-38)28(42)37-26-6-8-34-27(36-26)45-22-3-5-24-20(18-22)7-9-41(24)29(43)35-21-2-4-25(23(19-21)30(31,32)33)39-14-16-44-17-15-39/h2-9,18-19H,10-17H2,1H3,(H,35,43)(H,34,36,37,42)
InChIKeyNVWJYVJEPIZGSF-UHFFFAOYSA-N
XLogP4.94
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.62
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 67530469) is 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide is CN1CCN(C(=O)Nc2ccnc(Oc3ccc4c(ccn4C(=O)Nc4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)n2)CC1.
What is the InChIKey of 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is NVWJYVJEPIZGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O4/c1-38-10-12-40(13-11-38)28(42)37-26-6-8-34-27(36-26)45-22-3-5-24-20(18-22)7-9-41(24)29(43)35-21-2-4-25(23(19-21)30(31,32)33)39-14-16-44-17-15-39/h2-9,18-19H,10-17H2,1H3,(H,35,43)(H,34,36,37,42).
What are the key properties of 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 624.62 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylpiperazine-1-carbonyl)amino]pyrimidin-2-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 67530469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).