5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide

C29H28F3N7O3 — CID 67531298

IUPAC5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESNC(=O)Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCN(C5CC5)CC4)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C29H28F3N7O3/c30-29(31,32)23-14-19(1-5-25(23)38-11-9-37(10-12-38)21-2-3-21)36-28(41)39-8-7-18-13-22(4-6-24(18)39)42-27-16-20(15-26(33)40)34-17-35-27/h1,4-8,13-14,16-17,21H,2-3,9-12,15H2,(H2,33,40)(H,36,41)
InChIKeyGCTPWMAZUMXHJE-UHFFFAOYSA-N
MW579.58 g/mol
LogP4.63
Rot. Bonds7

About 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 67531298) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID67531298
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESNC(=O)Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCN(C5CC5)CC4)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C29H28F3N7O3/c30-29(31,32)23-14-19(1-5-25(23)38-11-9-37(10-12-38)21-2-3-21)36-28(41)39-8-7-18-13-22(4-6-24(18)39)42-27-16-20(15-26(33)40)34-17-35-27/h1,4-8,13-14,16-17,21H,2-3,9-12,15H2,(H2,33,40)(H,36,41)
InChIKeyGCTPWMAZUMXHJE-UHFFFAOYSA-N
XLogP4.63
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 67531298) is 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide is NC(=O)Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCN(C5CC5)CC4)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is GCTPWMAZUMXHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c30-29(31,32)23-14-19(1-5-25(23)38-11-9-37(10-12-38)21-2-3-21)36-28(41)39-8-7-18-13-22(4-6-24(18)39)42-27-16-20(15-26(33)40)34-17-35-27/h1,4-8,13-14,16-17,21H,2-3,9-12,15H2,(H2,33,40)(H,36,41).
What are the key properties of 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 579.58 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 67531298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).